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

C33H30O6S — CID 118336468

IUPAC[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
SMILESO=C(OC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30O6S/c34-31(26-17-9-3-10-18-26)38-30-29(37-22-25-15-7-2-8-16-25)28(23-36-21-24-13-5-1-6-14-24)40-33(30)39-32(35)27-19-11-4-12-20-27/h1-20,28-30,33H,21-23H2/t28-,29-,30+,33?/m1/s1
InChIKeyABVRWMAZNLZMBV-HCGDCSOYSA-N
MW554.66 g/mol
LogP6.31
Rot. Bonds11

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

[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate (PubChem CID 118336468) has the molecular formula C33H30O6S and a molecular weight of 554.66 g/mol. Its IUPAC name is [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
PubChem CID118336468
Molecular FormulaC33H30O6S
Molecular Weight554.66 g/mol
Exact Mass554.18
IUPAC Name[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
SMILESO=C(OC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30O6S/c34-31(26-17-9-3-10-18-26)38-30-29(37-22-25-15-7-2-8-16-25)28(23-36-21-24-13-5-1-6-14-24)40-33(30)39-32(35)27-19-11-4-12-20-27/h1-20,28-30,33H,21-23H2/t28-,29-,30+,33?/m1/s1
InChIKeyABVRWMAZNLZMBV-HCGDCSOYSA-N
XLogP6.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate with MolForge

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Related Compounds

[(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
[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
CID 118336344
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate (CID 118336468) is [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate is O=C(OC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate?
The InChIKey is ABVRWMAZNLZMBV-HCGDCSOYSA-N. The full InChI is InChI=1S/C33H30O6S/c34-31(26-17-9-3-10-18-26)38-30-29(37-22-25-15-7-2-8-16-25)28(23-36-21-24-13-5-1-6-14-24)40-33(30)39-32(35)27-19-11-4-12-20-27/h1-20,28-30,33H,21-23H2/t28-,29-,30+,33?/m1/s1.
What are the key properties of [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate?
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate has a molecular weight of 554.66 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate is sourced from PubChem (CID 118336468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).