9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C15H22O3 — CID 163010715

IUPAC9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CCC2C(C)C(=O)OC2C2C1CCC2(C)O
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h4,9-13,17H,5-7H2,1-3H3
InChIKeyDPRUHKWYDWKUBP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 163010715) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID163010715
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CCC2C(C)C(=O)OC2C2C1CCC2(C)O
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h4,9-13,17H,5-7H2,1-3H3
InChIKeyDPRUHKWYDWKUBP-UHFFFAOYSA-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'}

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Related Compounds

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(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
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(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 11322668
(1R,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109629
(1S,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 163010715) is 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is CC1=CCC2C(C)C(=O)OC2C2C1CCC2(C)O.
What is the InChIKey of 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is DPRUHKWYDWKUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h4,9-13,17H,5-7H2,1-3H3.
What are the key properties of 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,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 9-hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 163010715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).