1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate

C45H79N3O9 — CID 90132227

IUPAC1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
SMILESCON1C(C)(C)CC(OC(=O)C(CC(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)C(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C45H79N3O9/c1-40(2)27-34(28-41(3,4)46(40)52-13)54-38(50)36(39(51)55-35-29-44(9,10)48(45(11,12)30-35)57-32-22-18-15-19-23-32)24-37(49)53-33-25-42(5,6)47(43(7,8)26-33)56-31-20-16-14-17-21-31/h31-36H,14-30H2,1-13H3
InChIKeyCQBPHGGEWYKTGY-UHFFFAOYSA-N
MW806.14 g/mol
LogP8.78
Rot. Bonds12

About 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate

1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate (PubChem CID 90132227) has the molecular formula C45H79N3O9 and a molecular weight of 806.14 g/mol. Its IUPAC name is 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
PubChem CID90132227
Molecular FormulaC45H79N3O9
Molecular Weight806.14 g/mol
Exact Mass805.58
IUPAC Name1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
SMILESCON1C(C)(C)CC(OC(=O)C(CC(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)C(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C45H79N3O9/c1-40(2)27-34(28-41(3,4)46(40)52-13)54-38(50)36(39(51)55-35-29-44(9,10)48(45(11,12)30-35)57-32-22-18-15-19-23-32)24-37(49)53-33-25-42(5,6)47(43(7,8)26-33)56-31-20-16-14-17-21-31/h31-36H,14-30H2,1-13H3
InChIKeyCQBPHGGEWYKTGY-UHFFFAOYSA-N
XLogP8.78
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.14
LogP ≤ 58.78
H-Bond Donors ≤ 50
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'}

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Related Compounds

bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,4-dicarboxylate;bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;tetrakis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,2,4,5-tetracarboxylate;tris(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
CID 158947289
tris(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 6-oxoheptane-1,2,4-tricarboxylate
CID 18716423
bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) propanedioate
CID 20576509
1-O,2-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) ethane-1,1,2-tricarboxylate
CID 147915843
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
CID 169012650
CID 169012650
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) carbonochloridate
CID 54035365
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) N-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]carbamate
CID 54536773
1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
CID 23372116
(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate
CID 54381320
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate (CID 90132227) is 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate is CON1C(C)(C)CC(OC(=O)C(CC(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)C(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The InChIKey is CQBPHGGEWYKTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79N3O9/c1-40(2)27-34(28-41(3,4)46(40)52-13)54-38(50)36(39(51)55-35-29-44(9,10)48(45(11,12)30-35)57-32-22-18-15-19-23-32)24-37(49)53-33-25-42(5,6)47(43(7,8)26-33)56-31-20-16-14-17-21-31/h31-36H,14-30H2,1-13H3.
What are the key properties of 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate has a molecular weight of 806.14 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 90132227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).