6-chloro-4-ethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 206308
• Molecular Formular: C17H19ClO8
• Molecular Mass: 386.78096
• Monoisotopic Mass: 386.07684525
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2c(c(cc(=O)o2)CC)cc1Cl
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(=O)cc(c3cc2Cl)CC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C17H19ClO8/c1-2-7-3-13(20)24-10-5-11(9(18)4-8(7)10)25-17-16(23)15(22)14(21)12(6-19)26-17/h3-5,12,14-17,19,21-23H,2,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
• InChIKey: ATIPNNBWCXUITL-USACIQFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-ethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164262218
• PubChem CID: 8015717

CALCULATED PROPERTIES

• Acid pKa: 12.20007
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.55973405
• LogD (pH = 7.4): 0.55972725
• Log P: 0.55973417
• Molar Refractivity: 89.3617 cm^3
• Polarizability: 35.664978 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds