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

C21H26O9S — CID 10874118

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O9S/c1-12(22)26-10-17-18(27-13(2)23)19(28-14(3)24)20(29-15(4)25)21(30-17)31-11-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyUVVCYZREUQWNFB-ADAARDCZSA-N
MW454.50 g/mol
LogP2.00
Rot. Bonds8

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate (PubChem CID 10874118) has the molecular formula C21H26O9S and a molecular weight of 454.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate
PubChem CID10874118
Molecular FormulaC21H26O9S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O9S/c1-12(22)26-10-17-18(27-13(2)23)19(28-14(3)24)20(29-15(4)25)21(30-17)31-11-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyUVVCYZREUQWNFB-ADAARDCZSA-N
XLogP2.00
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate (CID 10874118) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is UVVCYZREUQWNFB-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O9S/c1-12(22)26-10-17-18(27-13(2)23)19(28-14(3)24)20(29-15(4)25)21(30-17)31-11-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 454.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10874118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).