9-(3,4-dimethoxyphenyl)-3,6-bis(4-methoxyphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

• ChemBase ID: 181144
• Molecular Formular: C35H34O7
• Molecular Mass: 566.64026
• Monoisotopic Mass: 566.23045343
• SMILES: C12=C(OC3=C(C1c1cc(c(cc1)OC)OC)C(=O)CC(C3)c1ccc(cc1)OC)CC(CC2=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC)C1C2=C(OC3=C1C(=O)CC(C3)c1ccc(cc1)OC)CC(CC2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C35H34O7/c1-38-25-10-5-20(6-11-25)23-15-27(36)34-31(18-23)42-32-19-24(21-7-12-26(39-2)13-8-21)16-28(37)35(32)33(34)22-9-14-29(40-3)30(17-22)41-4/h5-14,17,23-24,33H,15-16,18-19H2,1-4H3
• InChIKey: ZZCRFSRWDJCLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,4-dimethoxyphenyl)-3,6-bis(4-methoxyphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
• IUPAC Traditional name: 9-(3,4-dimethoxyphenyl)-3,6-bis(4-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

Database IDs

• PubChem SID: 164237054
• PubChem CID: 2861876

CALCULATED PROPERTIES

• Acid pKa: 19.288141
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.9342227
• LogD (pH = 7.4): 4.9342227
• Log P: 4.9342227
• Molar Refractivity: 161.3585 cm^3
• Polarizability: 61.692112 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds