ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate

C11H16O3 — CID 138978748

IUPACethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@@H]2COC[C@H]12
InChIInChI=1S/C11H16O3/c1-3-14-11(12)8-4-7(2)9-5-13-6-10(8)9/h8-10H,2-6H2,1H3/t8-,9-,10+/m1/s1
InChIKeyGTSMMZSWIYFZEC-BBBLOLIVSA-N
MW196.25 g/mol
LogP1.39
Rot. Bonds2

About ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate

ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 138978748) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
PubChem CID138978748
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@@H]2COC[C@H]12
InChIInChI=1S/C11H16O3/c1-3-14-11(12)8-4-7(2)9-5-13-6-10(8)9/h8-10H,2-6H2,1H3/t8-,9-,10+/m1/s1
InChIKeyGTSMMZSWIYFZEC-BBBLOLIVSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene
CID 556708
3-Oxabicyclo[3.3.0]octan-2-one, 7-methylene-
CID 564525
methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10585882
3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene-7-methyl-
CID 556538
Diethyl 3-methyl-4-methylene-1,2-cyclopentanedicarboxylate
CID 564796
3-Oxabicyclo[3.3.0]octan-2-one, 8,8-dimethyl-7-methylene-
CID 572143
3-Oxabicyclo[3.3.0]octan-2-one, 7-methylene-6,6-dimethyl-
CID 578238
4-Oxatricyclo[6.3.0.0(2,6)]undecan-5-one-1-carboxylic acid, 10-methylene-, methyl ester
CID 582930
(3aS*,6aR*)-5-Methylidene-hexahydro-cyclopenta[c]furan-1-one
CID 53799970
(3aS,6aS)-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 57286518
methyl 2-[(3aR,4R,5R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700944
ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 58681980

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (CID 138978748) is ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is C=C1C[C@@H](C(=O)OCC)[C@@H]2COC[C@H]12.
What is the InChIKey of ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is GTSMMZSWIYFZEC-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-11(12)8-4-7(2)9-5-13-6-10(8)9/h8-10H,2-6H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 138978748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).