4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C25H33NO6 — CID 167709344

IUPAC4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C15H19NO4.C10H14O2/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-7(2)8-4-5-9(11)10(12)6-8/h8-11H,4-6H2,1-3H3;4-7,11-12H,3H2,1-2H3
InChIKeyZOTPAFUQEYCARP-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.42
Rot. Bonds5

About 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 167709344) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID167709344
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C15H19NO4.C10H14O2/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-7(2)8-4-5-9(11)10(12)6-8/h8-11H,4-6H2,1-3H3;4-7,11-12H,3H2,1-2H3
InChIKeyZOTPAFUQEYCARP-UHFFFAOYSA-N
XLogP4.42
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
CID 161123707
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329
bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
CID 162123745
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 159854441
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate
CID 158611034
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-2-fluoro-4,4-dimethylpentanoate
CID 167232165
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 123351974
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129309000

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 167709344) is 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is ZOTPAFUQEYCARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.C10H14O2/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-7(2)8-4-5-9(11)10(12)6-8/h8-11H,4-6H2,1-3H3;4-7,11-12H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 443.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 167709344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).