(3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate

C27H23NO7S — CID 5129520

IUPAC(3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate
SMILESNC(=S)C1OC(COC(=O)c2ccccc2)C(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)
InChIKeyCKTMVNDDGTXBJC-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.35
Rot. Bonds8

About (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate

(3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate (PubChem CID 5129520) has the molecular formula C27H23NO7S and a molecular weight of 505.55 g/mol. Its IUPAC name is (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate
PubChem CID5129520
Molecular FormulaC27H23NO7S
Molecular Weight505.55 g/mol
Exact Mass505.12
IUPAC Name(3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate
SMILESNC(=S)C1OC(COC(=O)c2ccccc2)C(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)
InChIKeyCKTMVNDDGTXBJC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate?
The IUPAC name of (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate (CID 5129520) is (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate is NC(=S)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate?
The InChIKey is CKTMVNDDGTXBJC-UHFFFAOYSA-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).
What are the key properties of (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate?
(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 (3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 5129520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).