[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H17F3O5S — CID 135024110

IUPAC[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C(F)(F)F)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H17F3O5S/c1-10(21)23-9-15-14(24-11(2)22)7-8-16(25-15)26-13-5-3-12(4-6-13)17(18,19)20/h3-8,14-16H,9H2,1-2H3/t14-,15?,16+/m0/s1
InChIKeySKMVQVZYEVRUCM-DLDKDUQYSA-N
MW390.38 g/mol
LogP3.57
Rot. Bonds5

About [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 135024110) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID135024110
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Name[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C(F)(F)F)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H17F3O5S/c1-10(21)23-9-15-14(24-11(2)22)7-8-16(25-15)26-13-5-3-12(4-6-13)17(18,19)20/h3-8,14-16H,9H2,1-2H3/t14-,15?,16+/m0/s1
InChIKeySKMVQVZYEVRUCM-DLDKDUQYSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
CID 154712955
4-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
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2-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
CID 14795357
1-(p-Trifluoromethylphenylsulfonyl)-2-methyl-4-acetoxy-but-2-ene
CID 54360418
[(E)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate
CID 68128923
3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one
CID 90015156
Ethyl 2-[dimethyl-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl]propanoate
CID 130292140
ethyl (2R)-2-[dimethyl-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl]propanoate
CID 130293096
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate
CID 139612417
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] acetate
CID 139612422

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 135024110) is [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(C(F)(F)F)cc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is SKMVQVZYEVRUCM-DLDKDUQYSA-N. The full InChI is InChI=1S/C17H17F3O5S/c1-10(21)23-9-15-14(24-11(2)22)7-8-16(25-15)26-13-5-3-12(4-6-13)17(18,19)20/h3-8,14-16H,9H2,1-2H3/t14-,15?,16+/m0/s1.
What are the key properties of [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 390.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 135024110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).