sodium 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

• ChemBase ID: 205200
• Molecular Formular: C24H29NaO5
• Molecular Mass: 420.47383
• Monoisotopic Mass: 420.19126831
• SMILES: C1(=C(C)C)[C@@H]([C@@](COc2cc3oc(=O)ccc3cc2)([C@H](CC1)C)C)CCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C.[Na+]
• InChI: InChI=1S/C24H30O5.Na/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18;/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26);/q;+1/p-1/t16-,20-,24-;/m0./s1
• InChIKey: QXBZZEXWKCIDDT-LRTPWXSVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate
• IUPAC Traditional name: sodium 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

Database IDs

• PubChem SID: 164261110
• PubChem CID: 23702125

CALCULATED PROPERTIES

• Acid pKa: 4.4932647
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7840574
• LogD (pH = 7.4): 2.0158563
• Log P: 4.830276
• Molar Refractivity: 123.2382 cm^3
• Polarizability: 43.428528 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Genuine Natural Compounds