[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C28H40O17S — CID 102497317

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 102497317) has the molecular formula C28H40O17S and a molecular weight of 680.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 102497317
• Molecular Formula: C28H40O17S
• Molecular Weight: 680.68 g/mol
• Exact Mass: 680.20
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CCS[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H40O17S/c1-9-46-28-26(43-18(8)35)24(41-16(6)33)22(39-14(4)31)20(45-28)11-37-27-25(42-17(7)34)23(40-15(5)32)21(38-13(3)30)19(44-27)10-36-12(2)29/h19-28H,9-11H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28+/m1/s1
• InChIKey: UYXLPJCOJSYRSR-HYSGBLIFSA-N
• XLogP: 0.36
• TPSA: 211.79 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.68
LogP ≤ 5	0.36
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 [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 102497317) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is UYXLPJCOJSYRSR-HYSGBLIFSA-N. The full InChI is InChI=1S/C28H40O17S/c1-9-46-28-26(43-18(8)35)24(41-16(6)33)22(39-14(4)31)20(45-28)11-37-27-25(42-17(7)34)23(40-15(5)32)21(38-13(3)30)19(44-27)10-36-12(2)29/h19-28H,9-11H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 680.68 g/mol, XLogP of 0.36, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).