[3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate

C36H35FO6S — CID 135060785

IUPAC[3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(Sc2ccc(C)cc2)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)C1OC(C)=O
InChIInChI=1S/C36H35FO6S/c1-24-19-21-30(22-20-24)44-35-34(42-26(3)39)33(41-25(2)38)32(37)31(43-35)23-40-36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-35H,23H2,1-3H3
InChIKeyWJXVOLQJXMSJJL-UHFFFAOYSA-N
MW614.74 g/mol
LogP7.02
Rot. Bonds10

About [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate

[3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate (PubChem CID 135060785) has the molecular formula C36H35FO6S and a molecular weight of 614.74 g/mol. Its IUPAC name is [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
PubChem CID135060785
Molecular FormulaC36H35FO6S
Molecular Weight614.74 g/mol
Exact Mass614.21
IUPAC Name[3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(Sc2ccc(C)cc2)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)C1OC(C)=O
InChIInChI=1S/C36H35FO6S/c1-24-19-21-30(22-20-24)44-35-34(42-26(3)39)33(41-25(2)38)32(37)31(43-35)23-40-36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-35H,23H2,1-3H3
InChIKeyWJXVOLQJXMSJJL-UHFFFAOYSA-N
XLogP7.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate?
The IUPAC name of [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate (CID 135060785) is [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate is CC(=O)OC1C(Sc2ccc(C)cc2)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate?
The InChIKey is WJXVOLQJXMSJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FO6S/c1-24-19-21-30(22-20-24)44-35-34(42-26(3)39)33(41-25(2)38)32(37)31(43-35)23-40-36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-35H,23H2,1-3H3.
What are the key properties of [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate?
[3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate has a molecular weight of 614.74 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 135060785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).