disodium hydrate 4-[(2-carboxyphenyl)[(1Z)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl]-5-methyl-2-(propan-2-yl)phenyl phosphate

• ChemBase ID: 200413
• Molecular Formular: C28H31Na2O8P
• Molecular Mass: 572.494241
• Monoisotopic Mass: 572.15519314
• SMILES: C\1(=C(/c2cc(c(OP(=O)([O-])[O-])cc2C)C(C)C)\c2c(C(=O)O)cccc2)/C=C(C(=O)C=C1C)C(C)C.[Na+].[Na+].O
• Canonical SMILES: CC1=CC(=O)C(=C/C/1=C(/c1ccccc1C(=O)O)\c1cc(C(C)C)c(cc1C)OP(=O)([O-])[O-])C(C)C.O.[Na+].[Na+]
• InChI: InChI=1S/C28H31O7P.2Na.H2O/c1-15(2)21-13-23(17(5)11-25(21)29)27(19-9-7-8-10-20(19)28(30)31)24-14-22(16(3)4)26(12-18(24)6)35-36(32,33)34;;;/h7-16H,1-6H3,(H,30,31)(H2,32,33,34);;;1H2/q;2*+1;/p-2/b27-23+
• InChIKey: IZXLQCUVXQJKML-USWIZHHGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate 4-[(2-carboxyphenyl)[(1Z)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl]-5-methyl-2-(propan-2-yl)phenyl phosphate
• IUPAC Traditional name: disodium hydrate 4-[(2-carboxyphenyl)[(1Z)-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]-2-isopropyl-5-methylphenyl phosphate

Database IDs

• PubChem SID: 164256323
• PubChem CID: 44665988

CALCULATED PROPERTIES

• Acid pKa: 1.7783563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0447083
• LogD (pH = 7.4): -0.1555659
• Log P: 6.288635
• Molar Refractivity: 148.9686 cm^3
• Polarizability: 53.02976 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 Na+, H2O
• Classification: Derivatives & analogs of Natural Compounds