(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione

• ChemBase ID: 185213
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: [C@H]12[C@H](C(=C)C(=O)O2)[C@H](CC(=C)[C@H]2[C@@H]1[C@@H](C(=O)C2)C)O
• Canonical SMILES: C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O
• InChI: InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
• InChIKey: YGMIBVIKXJJQQJ-MSOSQAFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione
• IUPAC Traditional name: grosheimin

Database IDs

• PubChem SID: 164241123
• PubChem CID: 442256

CALCULATED PROPERTIES

• Acid pKa: 14.713471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1544887
• LogD (pH = 7.4): 1.1544887
• Log P: 1.1544887
• Molar Refractivity: 68.4319 cm^3
• Polarizability: 27.170921 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds