1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate

C49H78N2O5 — CID 89252886

IUPAC1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate
SMILESCCC1(C)CC(OC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(=O)OC2CC(C)(CC)N(C)C(C)(CC)C2C)c2ccccc2)CC(C)(CC)N1C
InChIInChI=1S/C49H78N2O5/c1-18-45(12)30-36(31-46(13,19-2)50(45)16)55-41(53)49(35-25-23-22-24-26-35,29-34-27-37(43(6,7)8)40(52)38(28-34)44(9,10)11)42(54)56-39-32-47(14,20-3)51(17)48(15,21-4)33(39)5/h22-28,33,36,39,52H,18-21,29-32H2,1-17H3
InChIKeyHTQZYIOVZBZRQJ-UHFFFAOYSA-N
MW775.17 g/mol
LogP10.66
Rot. Bonds11

About 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate

1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate (PubChem CID 89252886) has the molecular formula C49H78N2O5 and a molecular weight of 775.17 g/mol. Its IUPAC name is 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate.

Molecular Properties

Compound Name1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate
PubChem CID89252886
Molecular FormulaC49H78N2O5
Molecular Weight775.17 g/mol
Exact Mass774.59
IUPAC Name1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate
SMILESCCC1(C)CC(OC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(=O)OC2CC(C)(CC)N(C)C(C)(CC)C2C)c2ccccc2)CC(C)(CC)N1C
InChIInChI=1S/C49H78N2O5/c1-18-45(12)30-36(31-46(13,19-2)50(45)16)55-41(53)49(35-25-23-22-24-26-35,29-34-27-37(43(6,7)8)40(52)38(28-34)44(9,10)11)42(54)56-39-32-47(14,20-3)51(17)48(15,21-4)33(39)5/h22-28,33,36,39,52H,18-21,29-32H2,1-17H3
InChIKeyHTQZYIOVZBZRQJ-UHFFFAOYSA-N
XLogP10.66
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.17
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate?
The IUPAC name of 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate (CID 89252886) is 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate.
What is the SMILES notation for 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate?
The canonical SMILES for 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate is CCC1(C)CC(OC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(=O)OC2CC(C)(CC)N(C)C(C)(CC)C2C)c2ccccc2)CC(C)(CC)N1C.
What is the InChIKey of 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate?
The InChIKey is HTQZYIOVZBZRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N2O5/c1-18-45(12)30-36(31-46(13,19-2)50(45)16)55-41(53)49(35-25-23-22-24-26-35,29-34-27-37(43(6,7)8)40(52)38(28-34)44(9,10)11)42(54)56-39-32-47(14,20-3)51(17)48(15,21-4)33(39)5/h22-28,33,36,39,52H,18-21,29-32H2,1-17H3.
What are the key properties of 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate?
1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate has a molecular weight of 775.17 g/mol, XLogP of 10.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate is sourced from PubChem (CID 89252886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).