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

• ChemBase ID: 226527
• Molecular Formular: C30H34O7
• Molecular Mass: 506.58676
• Monoisotopic Mass: 506.23045343
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c(OC(C)C)cccc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccccc1OC(C)C
• InChI: InChI=1S/C30H34O7/c1-18(2)35-24-15-8-7-14-22(24)23-17-26(32)37-25-16-20-11-5-4-6-12-21(31)13-9-10-19(3)36-30(34)27(20)29(33)28(23)25/h5,7-8,11,14-16,18-19,23,33H,4,6,9-10,12-13,17H2,1-3H3/b11-5+
• InChIKey: YRWSFGPFHZGCMT-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-[2-(propan-2-yloxy)phenyl]-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)-22-hydroxy-20-(2-isopropoxyphenyl)-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: 164282437
• PubChem CID: 71753691

CALCULATED PROPERTIES

• Acid pKa: 8.92531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.6270275
• LogD (pH = 7.4): 6.614537
• Log P: 6.627189
• Molar Refractivity: 141.0301 cm^3
• Polarizability: 54.284405 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds