(3aS,4aS,5R,7S,7aS,9aS)-4,5,7-trihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one

• ChemBase ID: 207078
• Molecular Formular: C15H22O5
• Molecular Mass: 282.33218
• Monoisotopic Mass: 282.1467238
• SMILES: [C@@]12(C([C@@H]3C(=C)C(=O)O[C@H]3CC([C@@H]1[C@H](C[C@H]2O)O)C)O)C
• Canonical SMILES: CC1C[C@@H]2OC(=O)C(=C)[C@H]2C([C@]2([C@H]1[C@@H](O)C[C@H]2O)C)O
• InChI: InChI=1S/C15H22O5/c1-6-4-9-11(7(2)14(19)20-9)13(18)15(3)10(17)5-8(16)12(6)15/h6,8-13,16-18H,2,4-5H2,1,3H3/t6?,8-,9-,10+,11+,12+,13?,15+/m0/s1
• InChIKey: CHHJAEIMNOFHLW-VDPJQQRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aS,5R,7S,7aS,9aS)-4,5,7-trihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one
• IUPAC Traditional name: (3aS,4aS,5R,7S,7aS,9aS)-4,5,7-trihydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one

Database IDs

• PubChem SID: 164262988
• PubChem CID: 16401759

CALCULATED PROPERTIES

• Acid pKa: 13.987568
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09600308
• LogD (pH = 7.4): -0.09600319
• Log P: -0.09600308
• Molar Refractivity: 70.901 cm^3
• Polarizability: 28.616226 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds