2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate

C48H70N2O12-2 — CID 20510558

IUPAC2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1CC(O)(O)CC(CCCCCCCC(=O)[O-])(CC(O)(O)CN1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C)C(=O)[O-]
InChIInChI=1S/C48H72N2O12/c1-42(2)26-36(61-39(53)34-20-14-12-15-21-34)27-43(3,4)49(42)32-47(57,58)30-46(41(55)56,25-19-11-9-10-18-24-38(51)52)31-48(59,60)33-50-44(5,6)28-37(29-45(50,7)8)62-40(54)35-22-16-13-17-23-35/h12-17,20-23,36-37,57-60H,9-11,18-19,24-33H2,1-8H3,(H,51,52)(H,55,56)/p-2
InChIKeyQPVBRWBCGJSDJW-UHFFFAOYSA-L
MW867.09 g/mol
LogP4.10
Rot. Bonds21

About 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate

2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate (PubChem CID 20510558) has the molecular formula C48H70N2O12-2 and a molecular weight of 867.09 g/mol. Its IUPAC name is 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate.

Molecular Properties

Compound Name2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate
PubChem CID20510558
Molecular FormulaC48H70N2O12-2
Molecular Weight867.09 g/mol
Exact Mass866.49
IUPAC Name2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1CC(O)(O)CC(CCCCCCCC(=O)[O-])(CC(O)(O)CN1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C)C(=O)[O-]
InChIInChI=1S/C48H72N2O12/c1-42(2)26-36(61-39(53)34-20-14-12-15-21-34)27-43(3,4)49(42)32-47(57,58)30-46(41(55)56,25-19-11-9-10-18-24-38(51)52)31-48(59,60)33-50-44(5,6)28-37(29-45(50,7)8)62-40(54)35-22-16-13-17-23-35/h12-17,20-23,36-37,57-60H,9-11,18-19,24-33H2,1-8H3,(H,51,52)(H,55,56)/p-2
InChIKeyQPVBRWBCGJSDJW-UHFFFAOYSA-L
XLogP4.10
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.09
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate 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

[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
2,2-bis(2,2,6,6-tetramethyl-1-phenoxypiperidin-4-yl)decanedioate
CID 22598269
[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 22182242
2,2-bis[2,2,6,6-tetramethyl-1-(phenylcarbamoyloxy)piperidin-4-yl]decanedioate
CID 19892333
bis[1-[4-[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]ethyl] decanedioate
CID 20771162
[1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67845112
[1-[3-[2,3-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 20510591
(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione
CID 159218803
[1-[3-(2-tert-butyl-6-methylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67845126
[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57146547
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate?
The IUPAC name of 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate (CID 20510558) is 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate.
What is the SMILES notation for 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate?
The canonical SMILES for 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1CC(O)(O)CC(CCCCCCCC(=O)[O-])(CC(O)(O)CN1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C)C(=O)[O-].
What is the InChIKey of 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate?
The InChIKey is QPVBRWBCGJSDJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H72N2O12/c1-42(2)26-36(61-39(53)34-20-14-12-15-21-34)27-43(3,4)49(42)32-47(57,58)30-46(41(55)56,25-19-11-9-10-18-24-38(51)52)31-48(59,60)33-50-44(5,6)28-37(29-45(50,7)8)62-40(54)35-22-16-13-17-23-35/h12-17,20-23,36-37,57-60H,9-11,18-19,24-33H2,1-8H3,(H,51,52)(H,55,56)/p-2.
What are the key properties of 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate?
2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate has a molecular weight of 867.09 g/mol, XLogP of 4.10, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2,2-dihydroxypropyl]decanedioate is sourced from PubChem (CID 20510558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).