2,6,7-trihydroxy-9-methyl-3H-xanthen-3-one sulfuric acid hydrate

• ChemBase ID: 187252
• Molecular Formular: C14H14O10S
• Molecular Mass: 374.31996
• Monoisotopic Mass: 374.03076765
• SMILES: c12c(cc(=O)c(c2)O)oc2c(c1C)cc(c(c2)O)O.S(=O)(=O)(O)O.O
• Canonical SMILES: OS(=O)(=O)O.Oc1cc2c(cc1O)oc1c(c2C)cc(c(=O)c1)O.O
• InChI: InChI=1S/C14H10O5.H2O4S.H2O/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14;1-5(2,3)4;/h2-5,15-17H,1H3;(H2,1,2,3,4);1H2
• InChIKey: QTVAFDJJLJJHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trihydroxy-9-methyl-3H-xanthen-3-one sulfuric acid hydrate
• IUPAC Traditional name: 2,6,7-trihydroxy-9-methylxanthen-3-one sulfuric acid hydrate

Database IDs

• PubChem SID: 164243162
• PubChem CID: 44655997

CALCULATED PROPERTIES

• Acid pKa: 6.6076546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6385877
• LogD (pH = 7.4): 0.8317296
• Log P: 1.6712196
• Molar Refractivity: 70.834 cm^3
• Polarizability: 25.564995 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O, H2SO4
• Classification: Derivatives & analogs of Natural Compounds