(3aS,11aR)-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

• ChemBase ID: 224114
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C1(=O)C(=C)[C@H]2[C@H](O1)C=C(CCC=C(CC2)C)C
• Canonical SMILES: CC1=C[C@H]2OC(=O)C(=C)[C@@H]2CCC(=CCC1)C
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-/t13-,14+/m0/s1
• InChIKey: HRYLQFBHBWLLLL-IKTIWSOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,11aR)-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
• IUPAC Traditional name: costunolide

Database IDs

• PubChem SID: 164280024
• PubChem CID: 5458201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8161666
• LogD (pH = 7.4): 3.8161666
• Log P: 3.8161666
• Molar Refractivity: 69.9464 cm^3
• Polarizability: 26.945713 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds