6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol

• ChemBase ID: 127587
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: CC(=C)C1Cc2cc3c(cc2O1)OCC1(C3Oc2c1ccc(c2)O)O
• Canonical SMILES: CC(=C)C1Oc2c(C1)cc1c(c2)OCC2(C1Oc1c2ccc(c1)O)O
• InChI: InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3
• InChIKey: MIYTVBARXCVVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol
• IUPAC Traditional name: glyceollin III
• Synonyms: Glyceollin III

Database IDs

• CAS Number: 61080-23-7
• PubChem SID: 162221906
• PubChem CID: 11954193; 12002084
• Wikipedia Title: Glyceollin_III

CALCULATED PROPERTIES

• Acid pKa: 9.396145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9282548
• LogD (pH = 7.4): 2.923977
• Log P: 2.9283097
• Molar Refractivity: 90.5735 cm^3
• Polarizability: 35.396984 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true