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

C18H30O4 — CID 70958100

IUPACspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC3(CCCC3)OC2C1
InChIInChI=1S/C18H30O4/c1-4-17(2,3)16(19)20-12-13-7-8-14-15(11-13)22-18(21-14)9-5-6-10-18/h13-15H,4-12H2,1-3H3
InChIKeyZEEZWQFTWVXTAV-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.82
Rot. Bonds4

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

spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate (PubChem CID 70958100) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namespiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
PubChem CID70958100
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namespiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC3(CCCC3)OC2C1
InChIInChI=1S/C18H30O4/c1-4-17(2,3)16(19)20-12-13-7-8-14-15(11-13)22-18(21-14)9-5-6-10-18/h13-15H,4-12H2,1-3H3
InChIKeyZEEZWQFTWVXTAV-UHFFFAOYSA-N
XLogP3.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-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'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate (CID 70958100) is spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC3(CCCC3)OC2C1.
What is the InChIKey of spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is ZEEZWQFTWVXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-17(2,3)16(19)20-12-13-7-8-14-15(11-13)22-18(21-14)9-5-6-10-18/h13-15H,4-12H2,1-3H3.
What are the key properties of spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?
spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 310.43 g/mol, XLogP of 3.82, 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'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).