(2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane

C28H32O4S — CID 11081093

IUPAC(2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCS[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H32O4S/c1-21-25(29-18-22-12-6-3-7-13-22)26(30-19-23-14-8-4-9-15-23)27(28(32-21)33-2)31-20-24-16-10-5-11-17-24/h3-17,21,25-28H,18-20H2,1-2H3/t21-,25+,26+,27-,28+/m0/s1
InChIKeyDENOSPOKQXYGTJ-NNVCNDCRSA-N
MW464.63 g/mol
LogP5.85
Rot. Bonds10

About (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 11081093) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID11081093
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Name(2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCS[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H32O4S/c1-21-25(29-18-22-12-6-3-7-13-22)26(30-19-23-14-8-4-9-15-23)27(28(32-21)33-2)31-20-24-16-10-5-11-17-24/h3-17,21,25-28H,18-20H2,1-2H3/t21-,25+,26+,27-,28+/m0/s1
InChIKeyDENOSPOKQXYGTJ-NNVCNDCRSA-N
XLogP5.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane (CID 11081093) is (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane is CS[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is DENOSPOKQXYGTJ-NNVCNDCRSA-N. The full InChI is InChI=1S/C28H32O4S/c1-21-25(29-18-22-12-6-3-7-13-22)26(30-19-23-14-8-4-9-15-23)27(28(32-21)33-2)31-20-24-16-10-5-11-17-24/h3-17,21,25-28H,18-20H2,1-2H3/t21-,25+,26+,27-,28+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane?
(2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 464.63 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-methyl-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 11081093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).