(2R,4aS,5R,8aS)-1,1,4a,6-tetramethyl-8-oxo-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl acetate

• ChemBase ID: 184447
• Molecular Formular: C26H30O6
• Molecular Mass: 438.5128
• Monoisotopic Mass: 438.20423868
• SMILES: [C@]12([C@H](C(=O)C=C([C@H]1COc1cc3oc(=O)ccc3cc1)C)C([C@H](OC(=O)C)CC2)(C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)C(=O)C=C([C@H]2COc1ccc2c(c1)oc(=O)cc2)C)C
• InChI: InChI=1S/C26H30O6/c1-15-12-20(28)24-25(3,4)22(31-16(2)27)10-11-26(24,5)19(15)14-30-18-8-6-17-7-9-23(29)32-21(17)13-18/h6-9,12-13,19,22,24H,10-11,14H2,1-5H3/t19-,22-,24-,26+/m1/s1
• InChIKey: TXEAVXYHQMQTHQ-DBSKKGOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4aS,5R,8aS)-1,1,4a,6-tetramethyl-8-oxo-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl acetate
• IUPAC Traditional name: (2R,4aS,5R,8aS)-1,1,4a,6-tetramethyl-8-oxo-5-{[(2-oxochromen-7-yl)oxy]methyl}-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl acetate

Database IDs

• PubChem SID: 164240357
• PubChem CID: 14865895

CALCULATED PROPERTIES

• Acid pKa: 18.345552
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1547832
• LogD (pH = 7.4): 4.1547832
• Log P: 4.1547832
• Molar Refractivity: 120.4622 cm^3
• Polarizability: 46.830753 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds