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

• ChemBase ID: 200627
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: [C@]12([C@H](C(=O)C=C([C@H]1COc1cc3oc(=O)ccc3cc1)C)C(C(=O)CC2)(C)C)C
• Canonical SMILES: CC1=CC(=O)[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(=O)C2(C)C
• InChI: InChI=1S/C24H26O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,22H,9-10,13H2,1-4H3/t17-,22-,24+/m1/s1
• InChIKey: DXVHSOMRFHJYQX-BSDZUQITSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256537
• PubChem CID: 11875353

CALCULATED PROPERTIES

• Acid pKa: 18.210255
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2771854
• LogD (pH = 7.4): 4.2771854
• Log P: 4.2771854
• Molar Refractivity: 110.4884 cm^3
• Polarizability: 42.447956 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds