(10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,10,15-triol

• ChemBase ID: 306385
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c12c(c3c(C[C@@](CO1)(CO)O)cc(c(c3)O)OC)ccc(c2)O
• Canonical SMILES: OC[C@]1(O)COc2cc(O)ccc2c2c(C1)cc(OC)c(c2)O
• InChI: InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3/t17-/m0/s1
• InChIKey: MPBIWBGTEYMVRN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0^2,^7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,10,15-triol
• IUPAC Traditional name: (10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0^2,^7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,10,15-triol
• Synonyms: 10-O-Methylprotosappanin B

Database IDs

• CAS Number: 111830-77-4

CALCULATED PROPERTIES

• Acid pKa: 9.376257
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3411609
• LogD (pH = 7.4): 1.3366752
• Log P: 1.3412182
• Molar Refractivity: 83.5364 cm^3
• Polarizability: 33.47849 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder