[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 198521
• Molecular Formular: C28H32O12
• Molecular Mass: 560.54648
• Monoisotopic Mass: 560.18937646
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1Oc1c(c2oc(=O)c3c(c2cc1)CCCC3)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)c2c3CCCC2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H32O12/c1-13-21(11-10-19-18-8-6-7-9-20(18)27(33)40-23(13)19)38-28-26(37-17(5)32)25(36-16(4)31)24(35-15(3)30)22(39-28)12-34-14(2)29/h10-11,22,24-26,28H,6-9,12H2,1-5H3/t22-,24-,25+,26-,28+/m1/s1
• InChIKey: XZVTYSMAGDMFFS-YKUHLWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164254431
• PubChem CID: 16399194

CALCULATED PROPERTIES

• Log P: 2.6100059
• Molar Refractivity: 133.36 cm^3
• Polarizability: 53.81628 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6100059
• LogD (pH = 7.4): 2.6100059

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds