4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]

C20H30O2 — CID 90181155

IUPAC4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c1OC1(CCCCC1)O2
InChIInChI=1S/C20H30O2/c1-18(2,3)14-10-11-15(19(4,5)6)17-16(14)21-20(22-17)12-8-7-9-13-20/h10-11H,7-9,12-13H2,1-6H3
InChIKeyFWPKFQKAMFVSHQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.71
Rot. Bonds

About 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]

4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane] (PubChem CID 90181155) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]
PubChem CID90181155
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c1OC1(CCCCC1)O2
InChIInChI=1S/C20H30O2/c1-18(2,3)14-10-11-15(19(4,5)6)17-16(14)21-20(22-17)12-8-7-9-13-20/h10-11H,7-9,12-13H2,1-6H3
InChIKeyFWPKFQKAMFVSHQ-UHFFFAOYSA-N
XLogP5.71
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 ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane] 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 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]?
The IUPAC name of 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane] (CID 90181155) is 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane].
What is the SMILES notation for 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]?
The canonical SMILES for 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane] is CC(C)(C)c1ccc(C(C)(C)C)c2c1OC1(CCCCC1)O2.
What is the InChIKey of 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]?
The InChIKey is FWPKFQKAMFVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-18(2,3)14-10-11-15(19(4,5)6)17-16(14)21-20(22-17)12-8-7-9-13-20/h10-11H,7-9,12-13H2,1-6H3.
What are the key properties of 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]?
4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane] has a molecular weight of 302.46 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane] is sourced from PubChem (CID 90181155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).