3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

• ChemBase ID: 305719
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: C1[C@H]([C@]([C@@H]2[C@@](C1)([C@@H]([C@H](CC2)CO)CCC1=CCOC1=O)C)(CO)C)O
• Canonical SMILES: OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CC[C@H]([C@@]2(C)CO)O
• InChI: InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3/t14-,15-,16+,17-,19+,20+/m1/s1
• InChIKey: LMOGEODVJJLYGW-UQZPWQSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-octahydronaphthalen-1-yl]ethyl}-5H-furan-2-one
• Synonyms: 14-Deoxy-17-hydroxyandrographolide

Database IDs

• CAS Number: 869384-82-7

CALCULATED PROPERTIES

• Acid pKa: 14.368674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7261462
• LogD (pH = 7.4): 1.7261461
• Log P: 1.7261462
• Molar Refractivity: 95.6432 cm^3
• Polarizability: 37.782654 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder