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

C15H22O3 — CID 10354739

IUPAC(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C15H22O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h4,9-13,17H,5-7H2,1-3H3/t9-,10-,11+,12-,13-,15-/m0/s1
InChIKeyCWACFPQPFUIHTR-WBSYEDSCSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

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

(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 10354739) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID10354739
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C15H22O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h4,9-13,17H,5-7H2,1-3H3/t9-,10-,11+,12-,13-,15-/m0/s1
InChIKeyCWACFPQPFUIHTR-WBSYEDSCSA-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,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 10354739) is (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)O.
What is the InChIKey of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is CWACFPQPFUIHTR-WBSYEDSCSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h4,9-13,17H,5-7H2,1-3H3/t9-,10-,11+,12-,13-,15-/m0/s1.
What are the key properties of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[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,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10354739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).