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

C15H22O3 — CID 102374953

IUPAC(3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(O)[C@H](C)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h9-13,17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+,15-/m1/s1
InChIKeyRERIQQYIUQCIHR-DSUOEAQKSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

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

(3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 102374953) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID102374953
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(O)[C@H](C)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h9-13,17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+,15-/m1/s1
InChIKeyRERIQQYIUQCIHR-DSUOEAQKSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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

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(3aR,5aS,8S,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 102374953) is (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(O)[C@H](C)CC[C@@H]12.
What is the InChIKey of (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is RERIQQYIUQCIHR-DSUOEAQKSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h9-13,17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+,15-/m1/s1.
What are the key properties of (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-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 (3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 102374953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).