[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate

C12H18O5 — CID 59608043

IUPAC[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
SMILESCCC1=C[C@H](OC(=O)OC)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O5/c1-5-7-6-8(15-11(13)14-4)10-9(7)16-12(2,3)17-10/h6,8-10H,5H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyYKZGZIAHJXWSSG-AEJSXWLSSA-N
MW242.27 g/mol
LogP2.01
Rot. Bonds2

About [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate

[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate (PubChem CID 59608043) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
PubChem CID59608043
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
SMILESCCC1=C[C@H](OC(=O)OC)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O5/c1-5-7-6-8(15-11(13)14-4)10-9(7)16-12(2,3)17-10/h6,8-10H,5H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyYKZGZIAHJXWSSG-AEJSXWLSSA-N
XLogP2.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate 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 [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
The IUPAC name of [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate (CID 59608043) is [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate.
What is the SMILES notation for [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
The canonical SMILES for [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate is CCC1=C[C@H](OC(=O)OC)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
The InChIKey is YKZGZIAHJXWSSG-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-7-6-8(15-11(13)14-4)10-9(7)16-12(2,3)17-10/h6,8-10H,5H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
[(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate has a molecular weight of 242.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate is sourced from PubChem (CID 59608043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).