ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C14H22O4 — CID 70952400

IUPACethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1C=CC[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C14H22O4/c1-4-14(5-2)17-11-9-7-8-10(12(11)18-14)13(15)16-6-3/h7-8,10-12H,4-6,9H2,1-3H3/t10?,11-,12+/m0/s1
InChIKeyWFXSPVAIFZEJIJ-GLXQMMQGSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds4

About ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 70952400) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID70952400
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1C=CC[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C14H22O4/c1-4-14(5-2)17-11-9-7-8-10(12(11)18-14)13(15)16-6-3/h7-8,10-12H,4-6,9H2,1-3H3/t10?,11-,12+/m0/s1
InChIKeyWFXSPVAIFZEJIJ-GLXQMMQGSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate 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 ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 70952400) is ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1C=CC[C@@H]2OC(CC)(CC)O[C@H]12.
What is the InChIKey of ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is WFXSPVAIFZEJIJ-GLXQMMQGSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-14(5-2)17-11-9-7-8-10(12(11)18-14)13(15)16-6-3/h7-8,10-12H,4-6,9H2,1-3H3/t10?,11-,12+/m0/s1.
What are the key properties of ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70952400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).