AG002QOV

25161-41-5 | Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester

AG002QOV

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CAS Number	25161-41-5
Catalog Number	AG002QOV(AGN-PC-0R0XAL)
Chemical Name	Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester
EC Number	246-685-1
IUPAC Name	[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate
InChI	InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
InChI Key	FWKBQAVMKVZEOT-STCFVSJZSA-N
MDL Number	MFCD01741123
Molecular Formula	C24H32O10
Molecular Weight	480.5049
SMILES	C(C)(=O)OC(CC(=O)O[C@H]1C=C2[C@H]([C@@H](OC=C2COC(C)=O)OC(CC(C)C)=O)[C@]12OC2)(C)C
UNII	S9MFK45GY9
Synonyms	acevaltrate, Acevaltrate, Acevaltrate [INN], Acevaltrat [German], Acetoxyvaltrate, Acevaltratum, 25161-41-5, Acevaltratum [INN-Latin], UNII-S9MFK45GY9, Acevaltrato [INN-Spanish], Acetovaltrate, EINECS 246-685-1, (Acetyloxy)valepotriate, S9MFK45GY9, Acevaltrat, Acevaltrato, CHEBI:80704, 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate acetate, 4-Acetoxymethyl-1,6,7,7a-tetrahydrocyclopenta(c)pyran-7-spiro-2'-oxiran-1,8-diyl 6-(beta-acetoxyisovalerat) 1-isovalerat oder 1-(beta-acetoxyisovalerat) 6-isovalerat, 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H), 2'-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate, acetate), Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6-yl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-, C24H32O10, AC1L23TE, CHEMBL563350, SCHEMBL2110695, DTXSID30179834, [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate, HY-N2070, 9065AF, MFCD01741123, ZINC30731451, AKOS015896737, LS-46071, CS-0018575, FT-0698097, C16752, I07-0192, Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester, CID65717, C24-H32-O10, Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6-yl ester, (1S-(1alpha,6alpha,7beta,7aalpha))-, Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester, [1S-(1.alpha.,6.alpha.,7.beta.,7a.alpha.)]-, Isovaleric acid, ester with (6,7a.alpha.-dihydro-1.alpha.,6.beta.-dihydroxyspiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-4-yl)methyl acetate 3-hydroxy-3-methylbutyrate acetate,

Complexity	915
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	480.2g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	480.51g/mol
Monoisotopic Mass	480.2g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	127A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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