[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate

C23H25F3O5S — CID 139690801

IUPAC[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate
SMILESCS[C@@H]1O[C@@H](C(F)(F)F)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H25F3O5S/c1-15(27)30-18-19(28-13-16-9-5-3-6-10-16)21(23(24,25)26)31-22(32-2)20(18)29-14-17-11-7-4-8-12-17/h3-12,18-22H,13-14H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyQQOWICPPVQKLME-CTWRKMMKSA-N
MW470.51 g/mol
LogP4.74
Rot. Bonds8

About [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate

[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate (PubChem CID 139690801) has the molecular formula C23H25F3O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate
PubChem CID139690801
Molecular FormulaC23H25F3O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate
SMILESCS[C@@H]1O[C@@H](C(F)(F)F)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H25F3O5S/c1-15(27)30-18-19(28-13-16-9-5-3-6-10-16)21(23(24,25)26)31-22(32-2)20(18)29-14-17-11-7-4-8-12-17/h3-12,18-22H,13-14H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyQQOWICPPVQKLME-CTWRKMMKSA-N
XLogP4.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate (CID 139690801) is [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate is CS[C@@H]1O[C@@H](C(F)(F)F)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate?
The InChIKey is QQOWICPPVQKLME-CTWRKMMKSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-15(27)30-18-19(28-13-16-9-5-3-6-10-16)21(23(24,25)26)31-22(32-2)20(18)29-14-17-11-7-4-8-12-17/h3-12,18-22H,13-14H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate?
[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate has a molecular weight of 470.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate is sourced from PubChem (CID 139690801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).