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

C28H29F3O4S — CID 139690800

IUPAC(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane
SMILESCS[C@@H]1O[C@@H](C(F)(F)F)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H29F3O4S/c1-36-27-25(34-19-22-15-9-4-10-16-22)23(32-17-20-11-5-2-6-12-20)24(26(35-27)28(29,30)31)33-18-21-13-7-3-8-14-21/h2-16,23-27H,17-19H2,1H3/t23-,24+,25+,26-,27+/m1/s1
InChIKeyZCZSOOIRWDVFGB-KQZFZZGISA-N
MW518.60 g/mol
LogP6.39
Rot. Bonds10

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

(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane (PubChem CID 139690800) has the molecular formula C28H29F3O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane
PubChem CID139690800
Molecular FormulaC28H29F3O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane
SMILESCS[C@@H]1O[C@@H](C(F)(F)F)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H29F3O4S/c1-36-27-25(34-19-22-15-9-4-10-16-22)23(32-17-20-11-5-2-6-12-20)24(26(35-27)28(29,30)31)33-18-21-13-7-3-8-14-21/h2-16,23-27H,17-19H2,1H3/t23-,24+,25+,26-,27+/m1/s1
InChIKeyZCZSOOIRWDVFGB-KQZFZZGISA-N
XLogP6.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 10812251
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(2S,3R,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enoxyoxane
CID 11454686
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
2,3,4-Tri-O-benzyl-L-fucopyranosyl fluoride
CID 11826245
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 69115861
(2S,3S,4R,5R,6S)-3,4,5-tribenzyloxy-2-fluoro-6-methyl-tetrahydropyran
CID 10939030

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane?
The IUPAC name of (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane (CID 139690800) is (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane is CS[C@@H]1O[C@@H](C(F)(F)F)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane?
The InChIKey is ZCZSOOIRWDVFGB-KQZFZZGISA-N. The full InChI is InChI=1S/C28H29F3O4S/c1-36-27-25(34-19-22-15-9-4-10-16-22)23(32-17-20-11-5-2-6-12-20)24(26(35-27)28(29,30)31)33-18-21-13-7-3-8-14-21/h2-16,23-27H,17-19H2,1H3/t23-,24+,25+,26-,27+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane?
(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane has a molecular weight of 518.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-methylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxane is sourced from PubChem (CID 139690800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).