4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one

C19H30O2 — CID 10755957

IUPAC4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC1(CCC(C(C)(C)C)CC1)C2
InChIInChI=1S/C19H30O2/c1-17(2,3)13-6-8-19(9-7-13)10-14-15(20)11-18(4,5)12-16(14)21-19/h13H,6-12H2,1-5H3
InChIKeyQQKJJZYKWJCTAB-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.03
Rot. Bonds

About 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one

4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one (PubChem CID 10755957) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one
PubChem CID10755957
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC1(CCC(C(C)(C)C)CC1)C2
InChIInChI=1S/C19H30O2/c1-17(2,3)13-6-8-19(9-7-13)10-14-15(20)11-18(4,5)12-16(14)21-19/h13H,6-12H2,1-5H3
InChIKeyQQKJJZYKWJCTAB-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one 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 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one?
The IUPAC name of 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one (CID 10755957) is 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one?
The canonical SMILES for 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one is CC1(C)CC(=O)C2=C(C1)OC1(CCC(C(C)(C)C)CC1)C2.
What is the InChIKey of 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one?
The InChIKey is QQKJJZYKWJCTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-17(2,3)13-6-8-19(9-7-13)10-14-15(20)11-18(4,5)12-16(14)21-19/h13H,6-12H2,1-5H3.
What are the key properties of 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one?
4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one has a molecular weight of 290.45 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-tert-butyl-6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 10755957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).