(3R,6R,6aS,9R,10R,10aS,10bS)-9,10-dihydroxy-3,6,9-trimethyl-decahydro-2H-naphtho[4a,4-b]furan-2-one

• ChemBase ID: 305393
• Molecular Formular: C15H24O4
• Molecular Mass: 268.34866
• Monoisotopic Mass: 268.16745925
• SMILES: C1[C@@]([C@H]([C@]23[C@@H](C1)[C@@H](CC[C@H]2[C@H](C(=O)O3)C)C)O)(C)O
• Canonical SMILES: O=C1O[C@]23[C@H]([C@H]1C)CC[C@H]([C@@H]2CC[C@@]([C@H]3O)(C)O)C
• InChI: InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m1/s1
• InChIKey: FONFQQKKCDVNRC-GZEPNZDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6R,6aS,9R,10R,10aS,10bS)-9,10-dihydroxy-3,6,9-trimethyl-decahydro-2H-naphtho[4a,4-b]furan-2-one
• IUPAC Traditional name: (3R,6R,6aS,9R,10R,10aS,10bS)-9,10-dihydroxy-3,6,9-trimethyl-octahydro-3H-naphtho[4a,4-b]furan-2-one
• Synonyms: Arteannuin M

Database IDs

• CAS Number: 207446-90-0

CALCULATED PROPERTIES

• Acid pKa: 12.8643675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5441538
• LogD (pH = 7.4): 1.5441523
• Log P: 1.5441538
• Molar Refractivity: 69.4382 cm^3
• Polarizability: 28.205791 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder