[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 205122
• Molecular Formular: C26H30O12
• Molecular Mass: 534.5092
• Monoisotopic Mass: 534.1737264
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1c(c2oc(=O)c(c(c2cc1)C)C)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)c(c3C)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H30O12/c1-11-12(2)25(31)38-21-13(3)19(9-8-18(11)21)36-26-24(35-17(7)30)23(34-16(6)29)22(33-15(5)28)20(37-26)10-32-14(4)27/h8-9,20,22-24,26H,10H2,1-7H3/t20-,22+,23+,24-,26-/m1/s1
• InChIKey: PVMMAVRPFKDKTI-WLPYWIPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164261032
• PubChem CID: 16401299

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1845944
• LogD (pH = 7.4): 2.1845944
• Log P: 2.1845944
• Molar Refractivity: 125.9602 cm^3
• Polarizability: 50.877464 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds