ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C12H16O3 — CID 67544955

IUPACethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@H]2C=C(C)C[C@@H]12
InChIInChI=1S/C12H16O3/c1-4-14-12(13)11-8(3)15-10-6-7(2)5-9(10)11/h6,9-10H,4-5H2,1-3H3/t9-,10+/m1/s1
InChIKeyQICWSYQUJHNBBC-ZJUUUORDSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds2

About ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 67544955) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID67544955
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@H]2C=C(C)C[C@@H]12
InChIInChI=1S/C12H16O3/c1-4-14-12(13)11-8(3)15-10-6-7(2)5-9(10)11/h6,9-10H,4-5H2,1-3H3/t9-,10+/m1/s1
InChIKeyQICWSYQUJHNBBC-ZJUUUORDSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 67544955) is ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is CCOC(=O)C1=C(C)O[C@H]2C=C(C)C[C@@H]12.
What is the InChIKey of ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is QICWSYQUJHNBBC-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-14-12(13)11-8(3)15-10-6-7(2)5-9(10)11/h6,9-10H,4-5H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 67544955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).