1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate

C36H44O6S — CID 69209576

IUPAC1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44O6S/c1-8-40-31(37)26(24-30(32(38)41-34(2,3)4)33(39)42-35(5,6)7)25-43-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-23,26,30H,8,24-25H2,1-7H3
InChIKeyGNKMPKJTAWDAIT-UHFFFAOYSA-N
MW604.81 g/mol
LogP7.58
Rot. Bonds12

About 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate

1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate (PubChem CID 69209576) has the molecular formula C36H44O6S and a molecular weight of 604.81 g/mol. Its IUPAC name is 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate
PubChem CID69209576
Molecular FormulaC36H44O6S
Molecular Weight604.81 g/mol
Exact Mass604.29
IUPAC Name1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44O6S/c1-8-40-31(37)26(24-30(32(38)41-34(2,3)4)33(39)42-35(5,6)7)25-43-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-23,26,30H,8,24-25H2,1-7H3
InChIKeyGNKMPKJTAWDAIT-UHFFFAOYSA-N
XLogP7.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate (CID 69209576) is 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate is CCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate?
The InChIKey is GNKMPKJTAWDAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O6S/c1-8-40-31(37)26(24-30(32(38)41-34(2,3)4)33(39)42-35(5,6)7)25-43-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-23,26,30H,8,24-25H2,1-7H3.
What are the key properties of 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate?
1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate has a molecular weight of 604.81 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-ditert-butyl 3-O-ethyl 4-tritylsulfanylbutane-1,1,3-tricarboxylate is sourced from PubChem (CID 69209576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).