ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate

C11H18O4 — CID 25194157

IUPACethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O4/c1-4-13-10(12)7-5-6-8-9(7)15-11(2,3)14-8/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyNHVBTIVBQFBHEJ-HRDYMLBCSA-N
MW214.26 g/mol
LogP1.48
Rot. Bonds2

About ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate

ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate (PubChem CID 25194157) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
PubChem CID25194157
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O4/c1-4-13-10(12)7-5-6-8-9(7)15-11(2,3)14-8/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyNHVBTIVBQFBHEJ-HRDYMLBCSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-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,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate (CID 25194157) is ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate is CCOC(=O)[C@@H]1CC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The InChIKey is NHVBTIVBQFBHEJ-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-10(12)7-5-6-8-9(7)15-11(2,3)14-8/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 25194157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).