(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one

• ChemBase ID: 303965
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: [C@@H]12[C@H](C(=C)C(=O)O1)CCC(=C)[C@H]1[C@@H]2C(=C)CC1
• Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1
• InChI: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
• InChIKey: NETSQGRTUNRXEO-XUXIUFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one
• IUPAC Traditional name: dehydrocostus lactone
• Synonyms: Dehydrocostus lactone

Database IDs

• CAS Number: 477-43-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0752552
• LogD (pH = 7.4): 3.0752552
• Log P: 3.0752552
• Molar Refractivity: 65.9714 cm^3
• Polarizability: 26.212646 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.