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

C49H66O10 — CID 134331391

IUPACtert-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
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)CCC(C)(C)c3cc(OC)cc(-c4cc(OC)cc(C(C)(C)C)c4O)c3OC(=O)OC(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H66O10/c1-45(2,3)36-24-28(54-14)20-32(40(36)50)33-21-30(56-16)26-38(42(33)52)48(10,11)18-19-49(12,13)39-27-31(57-17)23-35(43(39)58-44(53)59-47(7,8)9)34-22-29(55-15)25-37(41(34)51)46(4,5)6/h20-27,50-52H,18-19H2,1-17H3
InChIKeyIOODSPMZNQHOHQ-UHFFFAOYSA-N
MW815.06 g/mol
LogP12.12
Rot. Bonds12

About 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

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 (PubChem CID 134331391) has the molecular formula C49H66O10 and a molecular weight of 815.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134331391
Molecular FormulaC49H66O10
Molecular Weight815.06 g/mol
Exact Mass814.47
IUPAC Nametert-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
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)CCC(C)(C)c3cc(OC)cc(-c4cc(OC)cc(C(C)(C)C)c4O)c3OC(=O)OC(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H66O10/c1-45(2,3)36-24-28(54-14)20-32(40(36)50)33-21-30(56-16)26-38(42(33)52)48(10,11)18-19-49(12,13)39-27-31(57-17)23-35(43(39)58-44(53)59-47(7,8)9)34-22-29(55-15)25-37(41(34)51)46(4,5)6/h20-27,50-52H,18-19H2,1-17H3
InChIKeyIOODSPMZNQHOHQ-UHFFFAOYSA-N
XLogP12.12
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate
CID 123929185
2-tert-butyl-6-(3-tert-butyl-5-methoxy-2-methylphenyl)-4-methoxyphenol
CID 166011841
[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
2,6-ditert-butyl-4-methoxyphenol
CID 10269
2-tert-butyl-6-(2-hydroxyphenyl)-4-methoxyphenol
CID 139908520
[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
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 117345137
tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
CID 118443320
tert-butyl [2-tert-butyl-6-(3-tert-butyl-2-dichlorophosphanyloxy-5-methylphenyl)-4-methylphenyl] carbonate;tert-butyl [2-tert-butyl-6-[3-tert-butyl-5-methyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methylphenyl] carbonate;2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenol;N,N-diethylethanamine
CID 159442749
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(OC)cc(C(C)(C)CCC(C)(C)c3cc(OC)cc(-c4cc(OC)cc(C(C)(C)C)c4O)c3OC(=O)OC(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is IOODSPMZNQHOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66O10/c1-45(2,3)36-24-28(54-14)20-32(40(36)50)33-21-30(56-16)26-38(42(33)52)48(10,11)18-19-49(12,13)39-27-31(57-17)23-35(43(39)58-44(53)59-47(7,8)9)34-22-29(55-15)25-37(41(34)51)46(4,5)6/h20-27,50-52H,18-19H2,1-17H3.
What are the key properties of 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?
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 has a molecular weight of 815.06 g/mol, XLogP of 12.12, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134331391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).