[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate

C28H30O5S — CID 11092016

IUPAC[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O5S/c1-21(29)33-28-27(32-19-24-15-9-4-10-16-24)26(31-18-23-13-7-3-8-14-23)25(34-28)20-30-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3/t25-,26-,27-,28?/m1/s1
InChIKeyPYYNNAZSZNYELP-STQJPMTFSA-N
MW478.61 g/mol
LogP5.38
Rot. Bonds11

About [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate

[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate (PubChem CID 11092016) has the molecular formula C28H30O5S and a molecular weight of 478.61 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
PubChem CID11092016
Molecular FormulaC28H30O5S
Molecular Weight478.61 g/mol
Exact Mass478.18
IUPAC Name[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O5S/c1-21(29)33-28-27(32-19-24-15-9-4-10-16-24)26(31-18-23-13-7-3-8-14-23)25(34-28)20-30-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3/t25-,26-,27-,28?/m1/s1
InChIKeyPYYNNAZSZNYELP-STQJPMTFSA-N
XLogP5.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
CID 118336357
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
CID 118336344
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
The IUPAC name of [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate (CID 11092016) is [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate is CC(=O)OC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
The InChIKey is PYYNNAZSZNYELP-STQJPMTFSA-N. The full InChI is InChI=1S/C28H30O5S/c1-21(29)33-28-27(32-19-24-15-9-4-10-16-24)26(31-18-23-13-7-3-8-14-23)25(34-28)20-30-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3/t25-,26-,27-,28?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate has a molecular weight of 478.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate is sourced from PubChem (CID 11092016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).