[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C24H27FO6S — CID 132537489

IUPAC[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](F)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C24H27FO6S/c1-15-9-11-19(12-10-15)32-24-23(30-17(3)27)22(29-16(2)26)21(25)20(31-24)14-28-13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20-,21+,22+,23-,24+/m1/s1
InChIKeyMAXPZHAFXXDQNS-BAHGYDIPSA-N
MW462.54 g/mol
LogP4.23
Rot. Bonds8

About [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 132537489) has the molecular formula C24H27FO6S and a molecular weight of 462.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID132537489
Molecular FormulaC24H27FO6S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](F)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C24H27FO6S/c1-15-9-11-19(12-10-15)32-24-23(30-17(3)27)22(29-16(2)26)21(25)20(31-24)14-28-13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20-,21+,22+,23-,24+/m1/s1
InChIKeyMAXPZHAFXXDQNS-BAHGYDIPSA-N
XLogP4.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3R,4S,5S,6R)-2,3-diacetyloxy-5-fluoro-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132566969
[(2R,3R,4S,5R,6R)-6-(4-chlorophenyl)sulfanyl-5-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102376130
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 132537489) is [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](F)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is MAXPZHAFXXDQNS-BAHGYDIPSA-N. The full InChI is InChI=1S/C24H27FO6S/c1-15-9-11-19(12-10-15)32-24-23(30-17(3)27)22(29-16(2)26)21(25)20(31-24)14-28-13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20-,21+,22+,23-,24+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 462.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 132537489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).