(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

C15H22O3 — CID 14707715

IUPAC(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12
InChIInChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13-,15+/m0/s1
InChIKeyIGVMZUXUYXFBLJ-ISKAZVJHSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one (PubChem CID 14707715) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID14707715
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12
InChIInChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13-,15+/m0/s1
InChIKeyIGVMZUXUYXFBLJ-ISKAZVJHSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Dehydrocostus lactone
CID 73174
Cynaropicrin
CID 119093
(3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dione
CID 442256
Micheliolide
CID 442279
Coronopilin
CID 257278
Inuviscolide
CID 176489
(-)-Gaillardin
CID 267247
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
Zaluzanin C
CID 72646
Saupirin
CID 181128
Britannin
CID 14466541
Zaluzanin D
CID 12445012

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
The IUPAC name of (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one (CID 14707715) is (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one is C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12.
What is the InChIKey of (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
The InChIKey is IGVMZUXUYXFBLJ-ISKAZVJHSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13-,15+/m0/s1.
What are the key properties of (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 14707715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).