[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate

C32H48O6 — CID 123929185

IUPAC[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OC(=O)OC(C)(C)CCC(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H48O6/c1-29(2,3)14-15-32(10,11)38-28(34)37-27-23(17-21(36-13)19-25(27)31(7,8)9)22-16-20(35-12)18-24(26(22)33)30(4,5)6/h16-19,33H,14-15H2,1-13H3
InChIKeyLKPHRNFVTLOLSQ-UHFFFAOYSA-N
MW528.73 g/mol
LogP8.79
Rot. Bonds7

About [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate

[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate (PubChem CID 123929185) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate
PubChem CID123929185
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OC(=O)OC(C)(C)CCC(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H48O6/c1-29(2,3)14-15-32(10,11)38-28(34)37-27-23(17-21(36-13)19-25(27)31(7,8)9)22-16-20(35-12)18-24(26(22)33)30(4,5)6/h16-19,33H,14-15H2,1-13H3
InChIKeyLKPHRNFVTLOLSQ-UHFFFAOYSA-N
XLogP8.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl [2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-6-[5-[3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-2-hydroxy-5-methoxyphenyl]-2,5-dimethylhexan-2-yl]-4-methoxyphenyl] carbonate
CID 134331391
2-tert-butyl-6-(3-tert-butyl-5-methoxy-2-methylphenyl)-4-methoxyphenol
CID 166011841
2,6-ditert-butyl-4-methoxyphenol
CID 10269
2-tert-butyl-6-(2-hydroxyphenyl)-4-methoxyphenol
CID 139908520
[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
CID 118527861
[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
CID 118527911
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 117345137
[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate
CID 118530073
[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 130208235
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563
N-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]hydroxylamine
CID 117351391
5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol
CID 156563736

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate (CID 123929185) is [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2OC(=O)OC(C)(C)CCC(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate?
The InChIKey is LKPHRNFVTLOLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-29(2,3)14-15-32(10,11)38-28(34)37-27-23(17-21(36-13)19-25(27)31(7,8)9)22-16-20(35-12)18-24(26(22)33)30(4,5)6/h16-19,33H,14-15H2,1-13H3.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate?
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate has a molecular weight of 528.73 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate is sourced from PubChem (CID 123929185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).