(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one

C15H20O3 — CID 10422126

IUPAC(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-12,14,16H,1,4-6H2,2-3H3/t8-,10-,11-,12-,14-/m0/s1
InChIKeyJBQQYYLITLAINH-QMPJVZAXSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 10422126) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID10422126
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-12,14,16H,1,4-6H2,2-3H3/t8-,10-,11-,12-,14-/m0/s1
InChIKeyJBQQYYLITLAINH-QMPJVZAXSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(3S,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 6442708
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione
CID 162816865
8-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162955134
[(3aS,7R,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-9-yl] acetate
CID 177483772
5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one
CID 162878701
[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
CID 101356936
6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 10726799
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one (CID 10422126) is (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is JBQQYYLITLAINH-QMPJVZAXSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-12,14,16H,1,4-6H2,2-3H3/t8-,10-,11-,12-,14-/m0/s1.
What are the key properties of (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10422126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).