6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]

C20H30O2 — CID 101459612

IUPAC6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCC1(CCC1)CO2
InChIInChI=1S/C20H30O2/c1-18(2,3)14-10-15(19(4,5)6)17-16(11-14)21-12-20(13-22-17)8-7-9-20/h10-11H,7-9,12-13H2,1-6H3
InChIKeyXYGKJHQXXMEXDR-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.22
Rot. Bonds

About 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]

6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane] (PubChem CID 101459612) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane].

Molecular Properties

Compound Name6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]
PubChem CID101459612
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCC1(CCC1)CO2
InChIInChI=1S/C20H30O2/c1-18(2,3)14-10-15(19(4,5)6)17-16(11-14)21-12-20(13-22-17)8-7-9-20/h10-11H,7-9,12-13H2,1-6H3
InChIKeyXYGKJHQXXMEXDR-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane] with MolForge

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Related Compounds

4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]
CID 13443227
5-bromo-7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopentane]
CID 10590968
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
5-tert-butyl-7-ethyl-2,3-dihydro-1,4-benzodioxine
CID 71106542
5,7-ditert-butyl-2,3-dihydro-1-benzofuran-3-amine
CID 43512484
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 15937139
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
3,9-bis(2,6-ditert-butyl-4-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 3601357
1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
CID 22607044
ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]
CID 165000926
(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol
CID 79014331
[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane
CID 101255485

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]?
The IUPAC name of 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane] (CID 101459612) is 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane].
What is the SMILES notation for 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]?
The canonical SMILES for 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane] is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCC1(CCC1)CO2.
What is the InChIKey of 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]?
The InChIKey is XYGKJHQXXMEXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-18(2,3)14-10-15(19(4,5)6)17-16(11-14)21-12-20(13-22-17)8-7-9-20/h10-11H,7-9,12-13H2,1-6H3.
What are the key properties of 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]?
6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane] has a molecular weight of 302.46 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane] is sourced from PubChem (CID 101459612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).