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

• ChemBase ID: 305637
• Molecular Formular: C16H16O6
• Molecular Mass: 304.29464
• Monoisotopic Mass: 304.09468823
• SMILES: c12c(c3c(C[C@@](CO1)(CO)O)cc(c(c3)O)O)ccc(c2)O
• Canonical SMILES: OC[C@]1(O)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O
• InChI: InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2/t16-/m0/s1
• InChIKey: QRTYTQTVJQUCEP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102036-29-3

CALCULATED PROPERTIES

• Acid pKa: 9.047526
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.1952019
• LogD (pH = 7.4): 1.1856756
• Log P: 1.1953242
• Molar Refractivity: 79.0541 cm^3
• Polarizability: 31.570822 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder