AG00FC0J

68370-47-8 | (3aS)-3aβ,4,5,7,8,9,9aβ,9bα-Octahydro-9β-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one

AG00FC0J

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CAS Number	68370-47-8
Catalog Number	AG00FC0J(AGN-PC-0TS9NY)
Chemical Name	(3aS)-3aβ,4,5,7,8,9,9aβ,9bα-Octahydro-9β-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one
IUPAC Name	(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
InChI	InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1
InChI Key	RDJAFOWISVMOJY-PWNZVWSESA-N
MDL Number	MFCD27953044
Molecular Formula	C15H20O3
Molecular Weight	248.3175
SMILES	O=C(O[C@@]1([H])[C@@]2([H])CCC(C)=C3CC[C@@](C)(O)[C@@]31[H])C2=C
Synonyms	micheliolide, MICHELIOLIDE, 68370-47-8, CHEBI:6922, Mecheliolide, AC1L9CJB, C09507, CHEMBL449579, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one, SCHEMBL18334099, DTXSID20331787, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one, BCP28251, HY-N0847, ZINC4098152, MFCD27953044, AKOS030526879, CS-3011, VZ20104, SC-96859, (3aS)-3abeta,4,5,7,8,9,9abeta,9balpha-Octahydro-9beta-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one, (3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one, CID442279, ACN-035851,

Complexity	462
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	248.141g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	248.322g/mol
Monoisotopic Mass	248.141g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H315-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number