5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one hydrate

• ChemBase ID: 106088
• Molecular Formular: C14H18O10
• Molecular Mass: 346.28672
• Monoisotopic Mass: 346.08999678
• SMILES: O.COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O
• Canonical SMILES: OCC1OC2C(C(C1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC.O
• InChI: InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2
• InChIKey: QCWSXSAFDSGKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one hydrate
• IUPAC Traditional name: 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one hydrate
• Synonyms: BERGENIN

Database IDs

• CAS Number: 477-90-7
• PubChem SID: 162087654
• PubChem CID: 6419883

CALCULATED PROPERTIES

• Acid pKa: 8.622673
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.2271476
• LogD (pH = 7.4): -1.2519192
• Log P: -1.226823
• Molar Refractivity: 73.365295 cm^3
• Polarizability: 29.092525 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02199022

Monohydrate
Light yellow to white powder