[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate

C32H27NO7S — CID 134233256

IUPAC[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate
SMILESO=C(OC[C@H]1SN(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27NO7S/c34-30(24-15-7-2-8-16-24)38-22-27-28(39-31(35)25-17-9-3-10-18-25)29(37-21-23-13-5-1-6-14-23)33(41-27)40-32(36)26-19-11-4-12-20-26/h1-20,27-29H,21-22H2/t27-,28+,29+/m1/s1
InChIKeyVMECSFKTHHVIJI-ULNSLHSMSA-N
MW569.64 g/mol
LogP5.72
Rot. Bonds10

About [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate

[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate (PubChem CID 134233256) has the molecular formula C32H27NO7S and a molecular weight of 569.64 g/mol. Its IUPAC name is [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate
PubChem CID134233256
Molecular FormulaC32H27NO7S
Molecular Weight569.64 g/mol
Exact Mass569.15
IUPAC Name[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate
SMILESO=C(OC[C@H]1SN(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27NO7S/c34-30(24-15-7-2-8-16-24)38-22-27-28(39-31(35)25-17-9-3-10-18-25)29(37-21-23-13-5-1-6-14-23)33(41-27)40-32(36)26-19-11-4-12-20-26/h1-20,27-29H,21-22H2/t27-,28+,29+/m1/s1
InChIKeyVMECSFKTHHVIJI-ULNSLHSMSA-N
XLogP5.72
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337918
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
CID 144905520

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate (CID 134233256) is [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate is O=C(OC[C@H]1SN(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate?
The InChIKey is VMECSFKTHHVIJI-ULNSLHSMSA-N. The full InChI is InChI=1S/C32H27NO7S/c34-30(24-15-7-2-8-16-24)38-22-27-28(39-31(35)25-17-9-3-10-18-25)29(37-21-23-13-5-1-6-14-23)33(41-27)40-32(36)26-19-11-4-12-20-26/h1-20,27-29H,21-22H2/t27-,28+,29+/m1/s1.
What are the key properties of [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate?
[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate has a molecular weight of 569.64 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate is sourced from PubChem (CID 134233256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).