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

C28H40O17S — CID 134972454

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H40O17S/c1-9-46-28-26(42-18(8)35)24(40-16(6)33)22(20(44-28)11-37-13(3)30)45-27-25(41-17(7)34)23(39-15(5)32)21(38-14(4)31)19(43-27)10-36-12(2)29/h19-28H,9-11H2,1-8H3/t19?,20?,21-,22-,23?,24?,25?,26?,27+,28+/m1/s1
InChIKeyWUANIQLTJBQGJW-JJEBSXFFSA-N
MW680.68 g/mol
LogP0.36
Rot. Bonds13

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

[(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134972454) has the molecular formula C28H40O17S and a molecular weight of 680.68 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID134972454
Molecular FormulaC28H40O17S
Molecular Weight680.68 g/mol
Exact Mass680.20
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H40O17S/c1-9-46-28-26(42-18(8)35)24(40-16(6)33)22(20(44-28)11-37-13(3)30)45-27-25(41-17(7)34)23(39-15(5)32)21(38-14(4)31)19(43-27)10-36-12(2)29/h19-28H,9-11H2,1-8H3/t19?,20?,21-,22-,23?,24?,25?,26?,27+,28+/m1/s1
InChIKeyWUANIQLTJBQGJW-JJEBSXFFSA-N
XLogP0.36
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 134972454) is [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CCS[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is WUANIQLTJBQGJW-JJEBSXFFSA-N. The full InChI is InChI=1S/C28H40O17S/c1-9-46-28-26(42-18(8)35)24(40-16(6)33)22(20(44-28)11-37-13(3)30)45-27-25(41-17(7)34)23(39-15(5)32)21(38-14(4)31)19(43-27)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 [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-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 [(3R,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134972454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).