(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

C15H18O3 — CID 14589132

IUPAC(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]3(O)C(=C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-6-7-15(17)9(2)4-5-11-10(3)14(16)18-13(11)12(8)15/h6,11-13,17H,2-5,7H2,1H3/t11-,12+,13-,15+/m0/s1
InChIKeyOMUMNAXQLMCEOO-SFDCQRBFSA-N
MW246.31 g/mol
LogP2.13
Rot. Bonds

About (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (PubChem CID 14589132) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID14589132
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]3(O)C(=C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-6-7-15(17)9(2)4-5-11-10(3)14(16)18-13(11)12(8)15/h6,11-13,17H,2-5,7H2,1H3/t11-,12+,13-,15+/m0/s1
InChIKeyOMUMNAXQLMCEOO-SFDCQRBFSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (CID 14589132) is (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]3(O)C(=C)CC[C@@H]12.
What is the InChIKey of (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The InChIKey is OMUMNAXQLMCEOO-SFDCQRBFSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-6-7-15(17)9(2)4-5-11-10(3)14(16)18-13(11)12(8)15/h6,11-13,17H,2-5,7H2,1H3/t11-,12+,13-,15+/m0/s1.
What are the key properties of (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 14589132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).