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

• ChemBase ID: 204436
• Molecular Formular: C24H26O10
• Molecular Mass: 474.45724
• Monoisotopic Mass: 474.15259703
• SMILES: [C@H]1([C@H]([C@H](OC(=O)C)CO[C@H]1Oc1cc2oc(=O)c3c(c2cc1)CCCC3)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H26O10/c1-12(25)30-20-11-29-24(22(32-14(3)27)21(20)31-13(2)26)33-15-8-9-17-16-6-4-5-7-18(16)23(28)34-19(17)10-15/h8-10,20-22,24H,4-7,11H2,1-3H3/t20-,21+,22-,24+/m1/s1
• InChIKey: USDKAEDZRADIIA-GBAAUQCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260346
• PubChem CID: 16401134

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2857938
• LogD (pH = 7.4): 2.2857938
• Log P: 2.2857938
• Molar Refractivity: 113.2048 cm^3
• Polarizability: 45.70626 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds