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

• ChemBase ID: 183767
• Molecular Formular: C33H34O14
• Molecular Mass: 654.61466
• Monoisotopic Mass: 654.19485577
• 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)c(c2)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O[C@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)OC(=O)C)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C33H34O14/c1-7-20-10-22-25(42-15(2)28(29(22)38)21-8-9-23-26(11-21)41-14-40-23)12-24(20)46-33-32(45-19(6)37)31(44-18(5)36)30(43-17(4)35)27(47-33)13-39-16(3)34/h8-12,27,30-33H,7,13-14H2,1-6H3/t27?,30-,31?,32?,33+/m1/s1
• InChIKey: GTZJXEKBDFHJCO-INVHTWQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239677
• PubChem CID: 16395787

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.3137329
• LogD (pH = 7.4): 3.3137329
• Log P: 3.3137329
• Molar Refractivity: 157.6997 cm^3
• Polarizability: 62.907646 Å^3
• Polar Surface Area: 168.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds