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

C11H18O4 — CID 52916185

IUPACethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCCOC(=O)C1C[C@@H]2[C@H](C1)OC(O2)(C)C
InChIInChI=1S/C11H18O4/c1-4-13-10(12)7-5-8-9(6-7)15-11(2,3)14-8/h7-9H,4-6H2,1-3H3/t7?,8-,9+
InChIKeyPMZMWENQFWHBDS-CBLAIPOGSA-N
MW214.26 g/mol
LogP1.30
Rot. Bonds3

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

ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate (PubChem CID 52916185) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
PubChem CID52916185
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCCOC(=O)C1C[C@@H]2[C@H](C1)OC(O2)(C)C
InChIInChI=1S/C11H18O4/c1-4-13-10(12)7-5-8-9(6-7)15-11(2,3)14-8/h7-9H,4-6H2,1-3H3/t7?,8-,9+
InChIKeyPMZMWENQFWHBDS-CBLAIPOGSA-N
XLogP1.30
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity245

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate (CID 52916185) is ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate is CCOC(=O)C1C[C@@H]2[C@H](C1)OC(O2)(C)C.
What is the InChIKey of ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The InChIKey is PMZMWENQFWHBDS-CBLAIPOGSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-10(12)7-5-8-9(6-7)15-11(2,3)14-8/h7-9H,4-6H2,1-3H3/t7?,8-,9+.
What are the key properties of ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 52916185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).