spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate

C19H32O4 — CID 70957971

IUPACspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC3(CCCCC3)OC2C1
InChIInChI=1S/C19H32O4/c1-4-18(2,3)17(20)21-13-14-8-9-15-16(12-14)23-19(22-15)10-6-5-7-11-19/h14-16H,4-13H2,1-3H3
InChIKeyZBGFUHVYRIIARC-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.21
Rot. Bonds4

About spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate

spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate (PubChem CID 70957971) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namespiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate
PubChem CID70957971
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namespiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC3(CCCCC3)OC2C1
InChIInChI=1S/C19H32O4/c1-4-18(2,3)17(20)21-13-14-8-9-15-16(12-14)23-19(22-15)10-6-5-7-11-19/h14-16H,4-13H2,1-3H3
InChIKeyZBGFUHVYRIIARC-UHFFFAOYSA-N
XLogP4.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate 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 spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate (CID 70957971) is spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC3(CCCCC3)OC2C1.
What is the InChIKey of spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is ZBGFUHVYRIIARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-18(2,3)17(20)21-13-14-8-9-15-16(12-14)23-19(22-15)10-6-5-7-11-19/h14-16H,4-13H2,1-3H3.
What are the key properties of spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate?
spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 324.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70957971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).