(12E)-20-(2H-chromen-3-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226534
• Molecular Formular: C30H30O7
• Molecular Mass: 502.555
• Monoisotopic Mass: 502.1991533
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(C1=Cc3c(OC1)cccc3)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C30H30O7/c1-18-8-7-12-22(31)11-4-2-3-10-20-15-25-28(29(33)27(20)30(34)36-18)23(16-26(32)37-25)21-14-19-9-5-6-13-24(19)35-17-21/h3,5-6,9-10,13-15,18,23,33H,2,4,7-8,11-12,16-17H2,1H3/b10-3+
• InChIKey: ZOOHCFSWCITCMR-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-(2H-chromen-3-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (12E)-20-(2H-chromen-3-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282444
• PubChem CID: 71753698

CALCULATED PROPERTIES

• Acid pKa: 8.928278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.944729
• LogD (pH = 7.4): 5.932321
• Log P: 5.944889
• Molar Refractivity: 139.9767 cm^3
• Polarizability: 53.391666 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds