(3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)oxan-3-yl acetate

• ChemBase ID: 206731
• Molecular Formular: C24H26O10
• Molecular Mass: 474.45724
• Monoisotopic Mass: 474.15259703
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O[C@H]1[C@@H]([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C)CCC3
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H26O10/c1-11-18(9-8-16-15-6-5-7-17(15)23(28)34-20(11)16)33-24-22(32-14(4)27)21(31-13(3)26)19(10-29-24)30-12(2)25/h8-9,19,21-22,24H,5-7,10H2,1-4H3/t19-,21+,22-,24+/m1/s1
• InChIKey: QWXWBHSULCLFEY-SPHCQZIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)oxan-3-yl acetate
• IUPAC Traditional name: (3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)oxan-3-yl acetate

Database IDs

• PubChem SID: 164262641
• PubChem CID: 16401677

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3546467
• LogD (pH = 7.4): 2.3546467
• Log P: 2.3546467
• Molar Refractivity: 113.645 cm^3
• Polarizability: 45.63572 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