(12E)-20-(2,3-dihydro-1,4-benzodioxin-6-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: 226943
• Molecular Formular: C29H30O8
• Molecular Mass: 506.5437
• Monoisotopic Mass: 506.19406792
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc3c(OCCO3)cc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30O8/c1-17-6-5-9-20(30)8-4-2-3-7-19-15-24-27(28(32)26(19)29(33)36-17)21(16-25(31)37-24)18-10-11-22-23(14-18)35-13-12-34-22/h3,7,10-11,14-15,17,21,32H,2,4-6,8-9,12-13,16H2,1H3/b7-3+
• InChIKey: HWYVELPEQJCQHO-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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: 164282853
• PubChem CID: 71754088

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.524449
• LogD (pH = 7.4): 5.511982
• Log P: 5.52461
• Molar Refractivity: 136.3569 cm^3
• Polarizability: 52.42139 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds