(3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methoxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-3-yl acetate

• ChemBase ID: 215568
• Molecular Formular: C22H22O10S
• Molecular Mass: 478.46908
• Monoisotopic Mass: 478.0933679
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)OC)S[C@H]1[C@@H]([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C
• Canonical SMILES: COC1=C(S[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H22O10S/c1-10(23)30-15-9-29-22(20(32-12(3)25)18(15)31-11(2)24)33-21-17(27)14-8-6-5-7-13(14)16(26)19(21)28-4/h5-8,15,18,20,22H,9H2,1-4H3/t15-,18+,20-,22+/m1/s1
• InChIKey: JDCNBMWDXWHBMP-NITZCXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methoxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-3-yl acetate
• IUPAC Traditional name: (3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanyl]oxan-3-yl acetate

Database IDs

• PubChem SID: 164271478
• PubChem CID: 16406144

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.6220637
• LogD (pH = 7.4): 0.6220637
• Log P: 0.6220637
• Molar Refractivity: 115.0423 cm^3
• Polarizability: 45.1874 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds