[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate

C22H26O5S2 — CID 70139336

IUPAC[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](SCc2ccccc2)[C@@H](CSCc2ccccc2)O[C@@H]1O
InChIInChI=1S/C22H26O5S2/c1-15(23)26-20-19(24)21(29-13-17-10-6-3-7-11-17)18(27-22(20)25)14-28-12-16-8-4-2-5-9-16/h2-11,18-22,24-25H,12-14H2,1H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyBOVCBZKZNXUGET-LMYCIYFBSA-N
MW434.58 g/mol
LogP3.23
Rot. Bonds8

About [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate (PubChem CID 70139336) has the molecular formula C22H26O5S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate
PubChem CID70139336
Molecular FormulaC22H26O5S2
Molecular Weight434.58 g/mol
Exact Mass434.12
IUPAC Name[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](SCc2ccccc2)[C@@H](CSCc2ccccc2)O[C@@H]1O
InChIInChI=1S/C22H26O5S2/c1-15(23)26-20-19(24)21(29-13-17-10-6-3-7-11-17)18(27-22(20)25)14-28-12-16-8-4-2-5-9-16/h2-11,18-22,24-25H,12-14H2,1H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyBOVCBZKZNXUGET-LMYCIYFBSA-N
XLogP3.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate (CID 70139336) is [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](SCc2ccccc2)[C@@H](CSCc2ccccc2)O[C@@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate?
The InChIKey is BOVCBZKZNXUGET-LMYCIYFBSA-N. The full InChI is InChI=1S/C22H26O5S2/c1-15(23)26-20-19(24)21(29-13-17-10-6-3-7-11-17)18(27-22(20)25)14-28-12-16-8-4-2-5-9-16/h2-11,18-22,24-25H,12-14H2,1H3/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate has a molecular weight of 434.58 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 70139336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).