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

• ChemBase ID: 201846
• Molecular Formular: C27H26O12
• Molecular Mass: 542.48814
• Monoisotopic Mass: 542.14242627
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2oc(=O)c3c(c2cc1)cccc3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3cccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H26O12/c1-13(28)33-12-22-23(34-14(2)29)24(35-15(3)30)25(36-16(4)31)27(39-22)37-17-9-10-19-18-7-5-6-8-20(18)26(32)38-21(19)11-17/h5-11,22-25,27H,12H2,1-4H3/t22-,23-,24+,25-,27-/m1/s1
• InChIKey: HZYSZWJYEHVREB-ZANOAUCBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257756
• PubChem CID: 16399947

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1181958
• LogD (pH = 7.4): 2.1181958
• Log P: 2.1181958
• Molar Refractivity: 127.6704 cm^3
• Polarizability: 52.743626 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