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

C27H23NO7S — CID 169448687

IUPAC[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate
SMILESNC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H23NO7S/c28-24(36)23-22(35-27(31)19-14-8-3-9-15-19)21(34-26(30)18-12-6-2-7-13-18)20(33-23)16-32-25(29)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H2,28,36)/t20-,21+,22?,23-/m1/s1
InChIKeyCKTMVNDDGTXBJC-HNTVYWHESA-N
MW505.55 g/mol
LogP3.35
Rot. Bonds8

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

[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate (PubChem CID 169448687) has the molecular formula C27H23NO7S and a molecular weight of 505.55 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate
PubChem CID169448687
Molecular FormulaC27H23NO7S
Molecular Weight505.55 g/mol
Exact Mass505.12
IUPAC Name[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate
SMILESNC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H23NO7S/c28-24(36)23-22(35-27(31)19-14-8-3-9-15-19)21(34-26(30)18-12-6-2-7-13-18)20(33-23)16-32-25(29)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H2,28,36)/t20-,21+,22?,23-/m1/s1
InChIKeyCKTMVNDDGTXBJC-HNTVYWHESA-N
XLogP3.35
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate
CID 101345967
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate (CID 169448687) is [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate is NC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate?
The InChIKey is CKTMVNDDGTXBJC-HNTVYWHESA-N. The full InChI is InChI=1S/C27H23NO7S/c28-24(36)23-22(35-27(31)19-14-8-3-9-15-19)21(34-26(30)18-12-6-2-7-13-18)20(33-23)16-32-25(29)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H2,28,36)/t20-,21+,22?,23-/m1/s1.
What are the key properties of [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate has a molecular weight of 505.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 169448687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).