[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C32H40O17S — CID 135018146

About [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 135018146) has the molecular formula C32H40O17S and a molecular weight of 728.72 g/mol. Its IUPAC name is [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 135018146
• Molecular Formula: C32H40O17S
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.20
• IUPAC Name: [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H40O17S/c1-15(33)40-13-23-25(42-17(3)35)27(43-18(4)36)29(45-20(6)38)31(47-23)49-26-24(14-41-16(2)34)48-32(50-22-11-9-8-10-12-22)30(46-21(7)39)28(26)44-19(5)37/h8-12,23-32H,13-14H2,1-7H3/t23?,24?,25-,26+,27?,28?,29?,30?,31-,32-/m0/s1
• InChIKey: OJVHDCHVHOISBO-XHXZEBKBSA-N
• XLogP: 1.40
• TPSA: 211.79 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 135018146) is [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is OJVHDCHVHOISBO-XHXZEBKBSA-N. The full InChI is InChI=1S/C32H40O17S/c1-15(33)40-13-23-25(42-17(3)35)27(43-18(4)36)29(45-20(6)38)31(47-23)49-26-24(14-41-16(2)34)48-32(50-22-11-9-8-10-12-22)30(46-21(7)39)28(26)44-19(5)37/h8-12,23-32H,13-14H2,1-7H3/t23?,24?,25-,26+,27?,28?,29?,30?,31-,32-/m0/s1.

What are the key properties of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 728.72 g/mol, XLogP of 1.40, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135018146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).