methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C12H16O4 — CID 10799154

IUPACmethyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC=CC[C@H]1C[C@H]2COC(=O)[C@@]2(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-3-4-8-5-9-7-16-11(14)12(9,6-8)10(13)15-2/h3,8-9H,1,4-7H2,2H3/t8-,9-,12-/m0/s1
InChIKeyXGIBGHKLGQJXQW-AUTRQRHGSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds3

About methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 10799154) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID10799154
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC=CC[C@H]1C[C@H]2COC(=O)[C@@]2(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-3-4-8-5-9-7-16-11(14)12(9,6-8)10(13)15-2/h3,8-9H,1,4-7H2,2H3/t8-,9-,12-/m0/s1
InChIKeyXGIBGHKLGQJXQW-AUTRQRHGSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10822332
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
CID 12682006

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 10799154) is methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is C=CC[C@H]1C[C@H]2COC(=O)[C@@]2(C(=O)OC)C1.
What is the InChIKey of methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is XGIBGHKLGQJXQW-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-8-5-9-7-16-11(14)12(9,6-8)10(13)15-2/h3,8-9H,1,4-7H2,2H3/t8-,9-,12-/m0/s1.
What are the key properties of methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 224.26 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 methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 10799154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).