1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone

C21H23FO4S — CID 118108810

IUPAC1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
SMILESCC(=O)C1(O)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F
InChIInChI=1S/C21H23FO4S/c1-15(23)21(24)20(22)19(26-13-17-10-6-3-7-11-17)18(27-21)14-25-12-16-8-4-2-5-9-16/h2-11,18-20,24H,12-14H2,1H3/t18-,19-,20+,21?/m1/s1
InChIKeyLCPCAAWKJHUPGD-MQEZQYLSSA-N
MW390.48 g/mol
LogP3.52
Rot. Bonds8

About 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone

1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone (PubChem CID 118108810) has the molecular formula C21H23FO4S and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
PubChem CID118108810
Molecular FormulaC21H23FO4S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Name1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
SMILESCC(=O)C1(O)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F
InChIInChI=1S/C21H23FO4S/c1-15(23)21(24)20(22)19(26-13-17-10-6-3-7-11-17)18(27-21)14-25-12-16-8-4-2-5-9-16/h2-11,18-20,24H,12-14H2,1H3/t18-,19-,20+,21?/m1/s1
InChIKeyLCPCAAWKJHUPGD-MQEZQYLSSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone with MolForge

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Related Compounds

[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone?
The IUPAC name of 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone (CID 118108810) is 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone is CC(=O)C1(O)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F.
What is the InChIKey of 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone?
The InChIKey is LCPCAAWKJHUPGD-MQEZQYLSSA-N. The full InChI is InChI=1S/C21H23FO4S/c1-15(23)21(24)20(22)19(26-13-17-10-6-3-7-11-17)18(27-21)14-25-12-16-8-4-2-5-9-16/h2-11,18-20,24H,12-14H2,1H3/t18-,19-,20+,21?/m1/s1.
What are the key properties of 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone?
1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone has a molecular weight of 390.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone is sourced from PubChem (CID 118108810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).