1,3-dimethyl 5-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate

• ChemBase ID: 228180
• Molecular Formular: C35H34O11
• Molecular Mass: 630.63786
• Monoisotopic Mass: 630.21011191
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1oc(c3cc(C(=O)OC)cc(C(=O)OC)c3)cc1)CC(=O)O2)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)c1ccc(o1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C)C(=O)OC
• InChI: InChI=1S/C35H34O11/c1-19-8-7-11-24(36)10-6-4-5-9-20-17-28-31(32(38)30(20)35(41)44-19)25(18-29(37)46-28)27-13-12-26(45-27)21-14-22(33(39)42-2)16-23(15-21)34(40)43-3/h5,9,12-17,19,25,38H,4,6-8,10-11,18H2,1-3H3/b9-5+
• InChIKey: URAIEJCLWNUCPR-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate

Database IDs

• PubChem SID: 164284090
• PubChem CID: 71755296

CALCULATED PROPERTIES

• Acid pKa: 8.907991
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.567783
• LogD (pH = 7.4): 6.5547915
• Log P: 6.567951
• Molar Refractivity: 166.9317 cm^3
• Polarizability: 64.78489 Å^3
• Polar Surface Area: 155.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds