(5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

C15H20O3 — CID 163055624

IUPAC(5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC=C1CC2=C(COC2=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13+/m1/s1
InChIKeyDEOVNZHBRSTGRV-WZRBSPASSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

(5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (PubChem CID 163055624) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name(5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID163055624
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC=C1CC2=C(COC2=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13+/m1/s1
InChIKeyDEOVNZHBRSTGRV-WZRBSPASSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The IUPAC name of (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (CID 163055624) is (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one.
What is the SMILES notation for (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The canonical SMILES for (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one is C=C1CC2=C(COC2=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12.
What is the InChIKey of (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The InChIKey is DEOVNZHBRSTGRV-WZRBSPASSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13+/m1/s1.
What are the key properties of (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
(5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-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 (5aS,8aR,9S)-9-hydroxy-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one is sourced from PubChem (CID 163055624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).