[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate

C20H20O6S — CID 144905604

IUPAC[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@H](COC(=O)c2ccccc2)SC1O
InChIInChI=1S/C20H20O6S/c21-18(15-9-5-2-6-10-15)24-13-16-11-17(19(22)27-16)26-20(23)25-12-14-7-3-1-4-8-14/h1-10,16-17,19,22H,11-13H2/t16-,17+,19?/m1/s1
InChIKeyATCXLFZZMYCAAZ-FQZXCLDYSA-N
MW388.44 g/mol
LogP3.39
Rot. Bonds6

About [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate

[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate (PubChem CID 144905604) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
PubChem CID144905604
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@H](COC(=O)c2ccccc2)SC1O
InChIInChI=1S/C20H20O6S/c21-18(15-9-5-2-6-10-15)24-13-16-11-17(19(22)27-16)26-20(23)25-12-14-7-3-1-4-8-14/h1-10,16-17,19,22H,11-13H2/t16-,17+,19?/m1/s1
InChIKeyATCXLFZZMYCAAZ-FQZXCLDYSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
benzyl benzoate
CID 2345
[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
CID 144905520
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate (CID 144905604) is [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate is O=C(OCc1ccccc1)O[C@H]1C[C@H](COC(=O)c2ccccc2)SC1O.
What is the InChIKey of [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
The InChIKey is ATCXLFZZMYCAAZ-FQZXCLDYSA-N. The full InChI is InChI=1S/C20H20O6S/c21-18(15-9-5-2-6-10-15)24-13-16-11-17(19(22)27-16)26-20(23)25-12-14-7-3-1-4-8-14/h1-10,16-17,19,22H,11-13H2/t16-,17+,19?/m1/s1.
What are the key properties of [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate has a molecular weight of 388.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 144905604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).