2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone

• ChemBase ID: 127681
• Molecular Formular: C12O12
• Molecular Mass: 336.1212
• Monoisotopic Mass: 335.93897544
• SMILES: O=c1oc2c3oc(=O)c(=O)oc3c3oc(=O)c(=O)oc3c2oc1=O
• Canonical SMILES: O=c1oc2c(oc1=O)c1oc(=O)c(=O)oc1c1c2oc(=O)c(=O)o1
• InChI: InChI=1S/C12O12/c13-7-8(14)20-2-1(19-7)3-5(22-10(16)9(15)21-3)6-4(2)23-11(17)12(18)24-6
• InChIKey: AWPPVEBYMHPZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone
• IUPAC Systematic name: 2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone
• IUPAC Traditional name: hexahydroxybenzene trisoxalate
• Synonyms: 1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone; Hexahydroxybenzene trisoxalate

Database IDs

• PubChem SID: 162221999
• PubChem CID: 60210024
• Chemspider ID: 28426725
• Wikipedia Title: Hexahydroxybenzene_trisoxalate

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9343688
• LogD (pH = 7.4): -0.9343688
• Log P: -0.9343688
• Molar Refractivity: 60.306 cm^3
• Polarizability: 24.535677 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true