3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate

C34H38O9S — CID 134530935

IUPAC3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(=O)CC(C)(CC(C)(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H38O9S/c1-5-41-30(36)29(35)20-33(3,31(37)42-21-26-12-8-6-9-13-26)23-34(4,32(38)43-22-27-14-10-7-11-15-27)24-44(39,40)28-18-16-25(2)17-19-28/h6-19H,5,20-24H2,1-4H3
InChIKeyPEBMIWFJNLCJOY-UHFFFAOYSA-N
MW622.74 g/mol
LogP5.18
Rot. Bonds15

About 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate

3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate (PubChem CID 134530935) has the molecular formula C34H38O9S and a molecular weight of 622.74 g/mol. Its IUPAC name is 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate
PubChem CID134530935
Molecular FormulaC34H38O9S
Molecular Weight622.74 g/mol
Exact Mass622.22
IUPAC Name3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(=O)CC(C)(CC(C)(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H38O9S/c1-5-41-30(36)29(35)20-33(3,31(37)42-21-26-12-8-6-9-13-26)23-34(4,32(38)43-22-27-14-10-7-11-15-27)24-44(39,40)28-18-16-25(2)17-19-28/h6-19H,5,20-24H2,1-4H3
InChIKeyPEBMIWFJNLCJOY-UHFFFAOYSA-N
XLogP5.18
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate (CID 134530935) is 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate is CCOC(=O)C(=O)CC(C)(CC(C)(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate?
The InChIKey is PEBMIWFJNLCJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O9S/c1-5-41-30(36)29(35)20-33(3,31(37)42-21-26-12-8-6-9-13-26)23-34(4,32(38)43-22-27-14-10-7-11-15-27)24-44(39,40)28-18-16-25(2)17-19-28/h6-19H,5,20-24H2,1-4H3.
What are the key properties of 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate?
3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate has a molecular weight of 622.74 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134530935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).