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

• ChemBase ID: 182402
• Molecular Formular: C25H26O12S
• Molecular Mass: 550.53174
• Monoisotopic Mass: 550.11449727
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)OC)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC1=C(S[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H26O12S/c1-11(26)33-10-17-20(34-12(2)27)22(35-13(3)28)23(36-14(4)29)25(37-17)38-24-19(31)16-9-7-6-8-15(16)18(30)21(24)32-5/h6-9,17,20,22-23,25H,10H2,1-5H3/t17-,20-,22+,23-,25+/m1/s1
• InChIKey: WLYKQFJPOHPJQU-NXUNKAIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238312
• PubChem CID: 13831902

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.43285418
• LogD (pH = 7.4): 0.43285418
• Log P: 0.43285418
• Molar Refractivity: 130.1563 cm^3
• Polarizability: 51.54733 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds