[(3S,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 181775
• Molecular Formular: C32H32O14
• Molecular Mass: 640.58808
• Monoisotopic Mass: 640.1792057
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)OCC1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C)C(C([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H32O14/c1-15-27(20-6-9-23-25(12-20)39-11-10-38-23)28(37)22-8-7-21(13-24(22)41-15)45-32-31(44-19(5)36)30(43-18(4)35)29(42-17(3)34)26(46-32)14-40-16(2)33/h6-9,12-13,26,29-32H,10-11,14H2,1-5H3/t26?,29-,30?,31?,32+/m0/s1
• InChIKey: VPFJKBXPAREIHK-RDMGJITLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(3S,6S)-3,4,5-tris(acetyloxy)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164237685
• PubChem CID: 16395276

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.2456417
• LogD (pH = 7.4): 2.2456417
• Log P: 2.2456417
• Molar Refractivity: 153.248 cm^3
• Polarizability: 61.158455 Å^3
• Polar Surface Area: 168.42 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds