methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C11H16O4 — CID 102165666

IUPACmethyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCC[C@H]1OC(=O)[C@]2(C(=O)OC)CCC[C@@H]12
InChIInChI=1S/C11H16O4/c1-3-8-7-5-4-6-11(7,9(12)14-2)10(13)15-8/h7-8H,3-6H2,1-2H3/t7-,8+,11+/m0/s1
InChIKeyVCVFOHRZXGYDGT-VAOFZXAKSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds2

About methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 102165666) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID102165666
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCC[C@H]1OC(=O)[C@]2(C(=O)OC)CCC[C@@H]12
InChIInChI=1S/C11H16O4/c1-3-8-7-5-4-6-11(7,9(12)14-2)10(13)15-8/h7-8H,3-6H2,1-2H3/t7-,8+,11+/m0/s1
InChIKeyVCVFOHRZXGYDGT-VAOFZXAKSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Related Compounds

methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165669
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 67612924
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102506169
methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
CID 102089438
methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 130346237
3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate
CID 102238445
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 102165666) is methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CC[C@H]1OC(=O)[C@]2(C(=O)OC)CCC[C@@H]12.
What is the InChIKey of methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is VCVFOHRZXGYDGT-VAOFZXAKSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-8-7-5-4-6-11(7,9(12)14-2)10(13)15-8/h7-8H,3-6H2,1-2H3/t7-,8+,11+/m0/s1.
What are the key properties of methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 102165666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).