(12E)-22-hydroxy-20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226970
• Molecular Formular: C30H32O9
• Molecular Mass: 536.56968
• Monoisotopic Mass: 536.2046326
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc3c(c(c1)OC)OCCO3)CC(=O)O2)C
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C30H32O9/c1-17-7-6-10-20(31)9-5-3-4-8-18-13-22-27(28(33)26(18)30(34)38-17)21(16-25(32)39-22)19-14-23(35-2)29-24(15-19)36-11-12-37-29/h4,8,13-15,17,21,33H,3,5-7,9-12,16H2,1-2H3/b8-4+
• InChIKey: FBPSYIIKRBDYNL-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-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)-22-hydroxy-20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164282880
• PubChem CID: 71754113

CALCULATED PROPERTIES

• Acid pKa: 8.926149
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.3667774
• LogD (pH = 7.4): 5.35431
• Log P: 5.366939
• Molar Refractivity: 142.8201 cm^3
• Polarizability: 54.96135 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds