(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate

• ChemBase ID: 184811
• Molecular Formular: C26H34O6
• Molecular Mass: 442.54456
• Monoisotopic Mass: 442.23553881
• SMILES: [C@]12([C@@H](C([C@@H](OC(=O)C)CC2)(C)C)CC[C@@]([C@H]1COc1cc2oc(=O)ccc2cc1)(O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]([C@H]2COc1ccc2c(c1)oc(=O)cc2)(C)O)C
• InChI: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21+,22+,25-,26+/m1/s1
• InChIKey: RIPKCRCUFJSKKD-AWFZIUMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
• IUPAC Traditional name: (2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate

Database IDs

• PubChem SID: 164240721
• PubChem CID: 11908387

CALCULATED PROPERTIES

• Acid pKa: 14.699054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7722638
• LogD (pH = 7.4): 3.7722638
• Log P: 3.7722638
• Molar Refractivity: 120.6285 cm^3
• Polarizability: 47.619263 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Genuine Natural Compounds