2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate

C45H79N3O8 — CID 58322136

IUPAC2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
SMILESCC1(C)CC(OC(=O)C(CC(=O)OC2CC(C)(C)NC(C)(C)C2)C(CC(=O)OC2CC(C)(C)NC(C)(C)C2)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)C1
InChIInChI=1S/C45H79N3O8/c1-38(2)19-28(20-39(3,4)27-38)55-36(51)32(17-34(49)53-29-21-40(5,6)46-41(7,8)22-29)33(37(52)56-31-25-44(13,14)48-45(15,16)26-31)18-35(50)54-30-23-42(9,10)47-43(11,12)24-30/h28-33,46-48H,17-27H2,1-16H3
InChIKeyJEABBZVBFMHHOS-UHFFFAOYSA-N
MW790.14 g/mol
LogP7.70
Rot. Bonds11

About 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate

2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate (PubChem CID 58322136) has the molecular formula C45H79N3O8 and a molecular weight of 790.14 g/mol. Its IUPAC name is 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
PubChem CID58322136
Molecular FormulaC45H79N3O8
Molecular Weight790.14 g/mol
Exact Mass789.59
IUPAC Name2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
SMILESCC1(C)CC(OC(=O)C(CC(=O)OC2CC(C)(C)NC(C)(C)C2)C(CC(=O)OC2CC(C)(C)NC(C)(C)C2)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)C1
InChIInChI=1S/C45H79N3O8/c1-38(2)19-28(20-39(3,4)27-38)55-36(51)32(17-34(49)53-29-21-40(5,6)46-41(7,8)22-29)33(37(52)56-31-25-44(13,14)48-45(15,16)26-31)18-35(50)54-30-23-42(9,10)47-43(11,12)24-30/h28-33,46-48H,17-27H2,1-16H3
InChIKeyJEABBZVBFMHHOS-UHFFFAOYSA-N
XLogP7.70
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.14
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) 1-O-tridecyl butane-1,2,3,4-tetracarboxylate
CID 6365990
3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate
CID 58004425
1-O,2-O,3-O-tris(2,2-dimethyl-6-methylidenepiperidin-4-yl) 4-O-(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
CID 70371998
1,10-bis(2,2,6,6-tetramethylpiperidin-4-yl)decane-1,10-dione;tetrapiperidin-4-yl butane-1,2,3,4-tetracarboxylate
CID 91331242
(2,2,6,6-tetramethylpiperidin-4-yl) 2,2-dibromoacetate
CID 162509434
tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate
CID 126536363
2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate
CID 159323254
5-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,2-O,3-O,4-O-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl) cyclohexane-1,2,3,4,5-pentacarboxylate
CID 162124780
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;bis(2,2,6,6-tetramethylpiperidin-4-yl) propanedioate;1,1,3,3,5-pentamethylcyclohexane;1,1,3,3-tetramethylcyclohexane
CID 157489210
tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
CID 121247839
bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-ethyldecanedioate
CID 137448538

Frequently Asked Questions

What is the IUPAC name of 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate (CID 58322136) is 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate is CC1(C)CC(OC(=O)C(CC(=O)OC2CC(C)(C)NC(C)(C)C2)C(CC(=O)OC2CC(C)(C)NC(C)(C)C2)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)C1.
What is the InChIKey of 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The InChIKey is JEABBZVBFMHHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79N3O8/c1-38(2)19-28(20-39(3,4)27-38)55-36(51)32(17-34(49)53-29-21-40(5,6)46-41(7,8)22-29)33(37(52)56-31-25-44(13,14)48-45(15,16)26-31)18-35(50)54-30-23-42(9,10)47-43(11,12)24-30/h28-33,46-48H,17-27H2,1-16H3.
What are the key properties of 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate has a molecular weight of 790.14 g/mol, XLogP of 7.70, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 58322136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).