cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate

C16H22O6 — CID 135028108

IUPACcis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCOC(C)=O)C1=C
InChIInChI=1S/C16H22O6/c1-6-12-9-16(14(18)20-4,15(19)21-5)13(10(12)2)7-8-22-11(3)17/h6,12-13H,1-2,7-9H2,3-5H3/t12-,13-/m0/s1
InChIKeyIMWPLUUFAMAUGZ-STQMWFEESA-N
MW310.35 g/mol
LogP1.65
Rot. Bonds6

About cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate

cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 135028108) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID135028108
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namecis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCOC(C)=O)C1=C
InChIInChI=1S/C16H22O6/c1-6-12-9-16(14(18)20-4,15(19)21-5)13(10(12)2)7-8-22-11(3)17/h6,12-13H,1-2,7-9H2,3-5H3/t12-,13-/m0/s1
InChIKeyIMWPLUUFAMAUGZ-STQMWFEESA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate 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

dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
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
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
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
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate (CID 135028108) is cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCOC(C)=O)C1=C.
What is the InChIKey of cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is IMWPLUUFAMAUGZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H22O6/c1-6-12-9-16(14(18)20-4,15(19)21-5)13(10(12)2)7-8-22-11(3)17/h6,12-13H,1-2,7-9H2,3-5H3/t12-,13-/m0/s1.
What are the key properties of cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,4R)-2-(2-acetyloxyethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135028108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).