methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

C12H16O3 — CID 135012578

IUPACmethyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESC=C[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C12H16O3/c1-4-12-7-5-6-11(12,10(13)14-3)8-9(2)15-12/h4,8H,1,5-7H2,2-3H3/t11-,12-/m1/s1
InChIKeyXAOJKUUPCALIIA-VXGBXAGGSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds2

About methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 135012578) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
PubChem CID135012578
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESC=C[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C12H16O3/c1-4-12-7-5-6-11(12,10(13)14-3)8-9(2)15-12/h4,8H,1,5-7H2,2-3H3/t11-,12-/m1/s1
InChIKeyXAOJKUUPCALIIA-VXGBXAGGSA-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'}

Analyze methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,6aR)-2,6a-dimethyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135015773
methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135039870
methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135040034
ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate
CID 138979913
[(1S,5R,8S,9R)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
CID 25067719
[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
CID 102247238
[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
CID 102247239
[(1R,5S,8R,9S)-8,9-dimethyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
CID 102247240
[(1R,5R,8S,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
CID 102247244
[(1R,5R,8S,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
CID 102247245
[(1R,5R,8S,9S)-8,9-dimethyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
CID 102247246
[(1S,5S,8R,9R)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
CID 102389161

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (CID 135012578) is methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is C=C[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is XAOJKUUPCALIIA-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-12-7-5-6-11(12,10(13)14-3)8-9(2)15-12/h4,8H,1,5-7H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-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 methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 135012578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).