[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-3-methoxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 183593
• Molecular Formular: C25H26O14S
• Molecular Mass: 582.53054
• Monoisotopic Mass: 582.10432651
• SMILES: C1(=C(C(=O)c2c(C1=O)c(ccc2O)O)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)c(O)ccc2O
• InChI: InChI=1S/C25H26O14S/c1-9(26)35-8-15-20(36-10(2)27)22(37-11(3)28)23(38-12(4)29)25(39-15)40-24-19(33)17-14(31)7-6-13(30)16(17)18(32)21(24)34-5/h6-7,15,20,22-23,25,30-31H,8H2,1-5H3/t15-,20-,22+,23-,25+/m1/s1
• InChIKey: ZVAISTLFLDIJAR-ZWVSVPOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-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-[(5,8-dihydroxy-3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239503
• PubChem CID: 14354748

CALCULATED PROPERTIES

• Acid pKa: 9.501863
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 1.1256806
• LogD (pH = 7.4): 1.122327
• Log P: 1.1257235
• Molar Refractivity: 134.1181 cm^3
• Polarizability: 52.899887 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds