tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate

C27H36O6 — CID 163440793

IUPACtert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
SMILESCc1cc(Cc2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C27H36O6/c1-16-11-20(12-17(2)22(16)30-24(28)32-26(5,6)7)15-21-13-18(3)23(19(4)14-21)31-25(29)33-27(8,9)10/h11-14H,15H2,1-10H3
InChIKeyAYIZLNOBCOTHSU-UHFFFAOYSA-N
MW456.58 g/mol
LogP7.14
Rot. Bonds4

About tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate

tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate (PubChem CID 163440793) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
PubChem CID163440793
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Nametert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
SMILESCc1cc(Cc2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C27H36O6/c1-16-11-20(12-17(2)22(16)30-24(28)32-26(5,6)7)15-21-13-18(3)23(19(4)14-21)31-25(29)33-27(8,9)10/h11-14H,15H2,1-10H3
InChIKeyAYIZLNOBCOTHSU-UHFFFAOYSA-N
XLogP7.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate?
The IUPAC name of tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate (CID 163440793) is tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate?
The canonical SMILES for tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate is Cc1cc(Cc2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate?
The InChIKey is AYIZLNOBCOTHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-16-11-20(12-17(2)22(16)30-24(28)32-26(5,6)7)15-21-13-18(3)23(19(4)14-21)31-25(29)33-27(8,9)10/h11-14H,15H2,1-10H3.
What are the key properties of tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate?
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate has a molecular weight of 456.58 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate is sourced from PubChem (CID 163440793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).