AG00F9W9

6902-77-8 | methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

AG00F9W9

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CAS Number	6902-77-8
Catalog Number	AG00F9W9(AGN-PC-0TUBG6)
Chemical Name	methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
IUPAC Name	methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
InChI	InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
InChI Key	AZKVWQKMDGGDSV-BCMRRPTOSA-N
MDL Number	MFCD00888600
Molecular Formula	C11H14O5
Molecular Weight	226.2259
SMILES	C(O)C=1[C@@]2([C@@](C(C(OC)=O)=CO[C@H]2O)(CC1)[H])[H]
UNII	A3V2NE52YG
Synonyms	genipin, Genipin, 6902-77-8, UNII-A3V2NE52YG, AC1L9CSN, A3V2NE52YG, ST080860, 1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester, CHEBI:5298, methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, C09780, MFCD00888600, Methyl (1S,2R,6S)-2-Hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate, (+)-Genipin, SureCN34249, SCHEMBL34249, MLS006010198, CHEMBL459016, AOB5626, AZKVWQKMDGGDSV-BCMRRPTOSA-N, HMS3261H13, Cyclopenta(c)pyran-4-carboxylic acid, 1,4a-alpha,5,7a-alpha-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, EBD47596, ZINC1681500, Tox21_500516, AM1140, BN0854, Genipin, >=98% (HPLC), powder, GL8880, s2412, AKOS015851487, AC-8847, BCP9000722, CCG-221820, CS-1096, LP00516, MCULE-3971927743, RP27652, NCGC00186010-01, NCGC00186010-03, NCGC00261201-01, AS-18947, CC-28949, CJ-27675, HY-17389, SMR001456266, AB0008017, AB2000564, G0458, N2408, X3351, W-5194, AB01566854_01, 902G778, A836320, C-12844, J-521411, BRD-K28824103-001-04-4, (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester, (1R,4aS,7aS)-1-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)-, Cyclopenta[c]pyran-4-carboxylicacid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester,(1R,4aS,7aS)-, methyl (1R,4aS,7aS)-7-(hydroxymethyl)-1-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, methyl (4aS,7aS,1R)-1-hydroxy-7-(hydroxymethyl)-1,5,4a,7a-tetrahydro-4aH-cyclo penta[1,2-d]pyran-4-carboxylate, null, C11H14O5, CID442424, ACN-047042, C11-H14-O5, CS-O-30595, C007834, 1,4a,5,7a-Tetrahydro-1-hydroxy-7- -cyclopenta pyran-4-carboxylicacidmethylester, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, [1R-(1.alpha.,4a.alpha.,7a.alpha.)]-, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a.alpha.,5,7a.alpha.-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester,

Complexity	357
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	226.084g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	226.228g/mol
Monoisotopic Mass	226.084g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	76A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H319
Packing Group	Ⅲ
Precautionary statements	P301+P310-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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