ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate

C12H18O4 — CID 10922213

IUPACethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1C(C)(C)OC2=O
InChIInChI=1S/C12H18O4/c1-4-15-9(13)12-7-5-6-8(12)11(2,3)16-10(12)14/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
InChIKeyFXWXLTHELRYNAA-PRHODGIISA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds2

About ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate

ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate (PubChem CID 10922213) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
PubChem CID10922213
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1C(C)(C)OC2=O
InChIInChI=1S/C12H18O4/c1-4-15-9(13)12-7-5-6-8(12)11(2,3)16-10(12)14/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
InChIKeyFXWXLTHELRYNAA-PRHODGIISA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate (CID 10922213) is ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate is CCOC(=O)[C@@]12CCC[C@@H]1C(C)(C)OC2=O.
What is the InChIKey of ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The InChIKey is FXWXLTHELRYNAA-PRHODGIISA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-9(13)12-7-5-6-8(12)11(2,3)16-10(12)14/h8H,4-7H2,1-3H3/t8-,12-/m1/s1.
What are the key properties of ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate is sourced from PubChem (CID 10922213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).