1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate

C32H57N3O8S — CID 145331536

IUPAC1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
SMILESCC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)C(=O)OC2CC(C)(C)N(S)C(C)(C)C2)CC(C)(C)N1O
InChIInChI=1S/C32H57N3O8S/c1-27(2)14-20(15-28(3,4)33(27)39)41-24(36)13-23(25(37)42-21-16-29(5,6)34(40)30(7,8)17-21)26(38)43-22-18-31(9,10)35(44)32(11,12)19-22/h20-23,39-40,44H,13-19H2,1-12H3
InChIKeyCECITSLEHPEOBV-UHFFFAOYSA-N
MW643.89 g/mol
LogP5.31
Rot. Bonds7

About 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate

1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate (PubChem CID 145331536) has the molecular formula C32H57N3O8S and a molecular weight of 643.89 g/mol. Its IUPAC name is 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
PubChem CID145331536
Molecular FormulaC32H57N3O8S
Molecular Weight643.89 g/mol
Exact Mass643.39
IUPAC Name1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
SMILESCC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)C(=O)OC2CC(C)(C)N(S)C(C)(C)C2)CC(C)(C)N1O
InChIInChI=1S/C32H57N3O8S/c1-27(2)14-20(15-28(3,4)33(27)39)41-24(36)13-23(25(37)42-21-16-29(5,6)34(40)30(7,8)17-21)26(38)43-22-18-31(9,10)35(44)32(11,12)19-22/h20-23,39-40,44H,13-19H2,1-12H3
InChIKeyCECITSLEHPEOBV-UHFFFAOYSA-N
XLogP5.31
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.89
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate (CID 145331536) is 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate is CC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)C(=O)OC2CC(C)(C)N(S)C(C)(C)C2)CC(C)(C)N1O.
What is the InChIKey of 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The InChIKey is CECITSLEHPEOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O8S/c1-27(2)14-20(15-28(3,4)33(27)39)41-24(36)13-23(25(37)42-21-16-29(5,6)34(40)30(7,8)17-21)26(38)43-22-18-31(9,10)35(44)32(11,12)19-22/h20-23,39-40,44H,13-19H2,1-12H3.
What are the key properties of 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate has a molecular weight of 643.89 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl) ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 145331536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).