[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate

C53H78O7 — CID 87977304

IUPAC[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate
SMILESCC(C)(C)CC(C)(C)c1cc(C(=O)OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C53H78O7/c1-46(2,3)29-52(19,20)33-25-36(45(58)60-44(57)35-24-32(49(10,11)12)27-38(41(35)55)51(16,17)18)42(39(28-33)53(21,22)30-47(4,5)6)59-43(56)34-23-31(48(7,8)9)26-37(40(34)54)50(13,14)15/h23-28,54-55H,29-30H2,1-22H3
InChIKeyUVYAHJMFFUJCHP-UHFFFAOYSA-N
MW827.20 g/mol
LogP13.93
Rot. Bonds8

About [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate

[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate (PubChem CID 87977304) has the molecular formula C53H78O7 and a molecular weight of 827.20 g/mol. Its IUPAC name is [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate
PubChem CID87977304
Molecular FormulaC53H78O7
Molecular Weight827.20 g/mol
Exact Mass826.57
IUPAC Name[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate
SMILESCC(C)(C)CC(C)(C)c1cc(C(=O)OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C53H78O7/c1-46(2,3)29-52(19,20)33-25-36(45(58)60-44(57)35-24-32(49(10,11)12)27-38(41(35)55)51(16,17)18)42(39(28-33)53(21,22)30-47(4,5)6)59-43(56)34-23-31(48(7,8)9)26-37(40(34)54)50(13,14)15/h23-28,54-55H,29-30H2,1-22H3
InChIKeyUVYAHJMFFUJCHP-UHFFFAOYSA-N
XLogP13.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.20
LogP ≤ 513.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate?
The IUPAC name of [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate (CID 87977304) is [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate.
What is the SMILES notation for [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate?
The canonical SMILES for [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate is CC(C)(C)CC(C)(C)c1cc(C(=O)OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate?
The InChIKey is UVYAHJMFFUJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78O7/c1-46(2,3)29-52(19,20)33-25-36(45(58)60-44(57)35-24-32(49(10,11)12)27-38(41(35)55)51(16,17)18)42(39(28-33)53(21,22)30-47(4,5)6)59-43(56)34-23-31(48(7,8)9)26-37(40(34)54)50(13,14)15/h23-28,54-55H,29-30H2,1-22H3.
What are the key properties of [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate?
[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate has a molecular weight of 827.20 g/mol, XLogP of 13.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate is sourced from PubChem (CID 87977304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).