[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-3-yl]methanesulfonic acid

• ChemBase ID: 303956
• Molecular Formular: C15H20O5S
• Molecular Mass: 312.3813
• Monoisotopic Mass: 312.10314474
• SMILES: [C@@H]12[C@H]([C@@H](C(=O)O1)CS(=O)(=O)O)CCC(=C)[C@H]1[C@@H]2C(=C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1CS(=O)(=O)O)CCC(=C)[C@H]1[C@@H]2C(=C)CC1
• InChI: InChI=1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12-,13-,14-/m0/s1
• InChIKey: IDSMFDGIKYVJPL-PEDHHIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-3-yl]methanesulfonic acid
• IUPAC Traditional name: [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
• Synonyms: Sulfocostunolide A

Database IDs

• CAS Number: 1016983-51-9

CALCULATED PROPERTIES

• Acid pKa: -0.7346529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0131168
• LogD (pH = 7.4): -1.013176
• Log P: 1.3632221
• Molar Refractivity: 76.3367 cm^3
• Polarizability: 31.138763 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid