cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate

C21H26O4 — CID 135049957

IUPACcis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)C(=O)[C@@]1(C)CCC1Cc2cc(OC)ccc21
InChIInChI=1S/C21H26O4/c1-5-15-12-18(20(23)25-4)19(22)21(15,2)9-8-13-10-14-11-16(24-3)6-7-17(13)14/h5-7,11,13,15,18H,1,8-10,12H2,2-4H3/t13?,15-,18?,21+/m1/s1
InChIKeyRZTWYPXLDUBWEV-BIAZWOFESA-N
MW342.44 g/mol
LogP3.69
Rot. Bonds6

About cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate

cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate (PubChem CID 135049957) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate
PubChem CID135049957
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namecis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)C(=O)[C@@]1(C)CCC1Cc2cc(OC)ccc21
InChIInChI=1S/C21H26O4/c1-5-15-12-18(20(23)25-4)19(22)21(15,2)9-8-13-10-14-11-16(24-3)6-7-17(13)14/h5-7,11,13,15,18H,1,8-10,12H2,2-4H3/t13?,15-,18?,21+/m1/s1
InChIKeyRZTWYPXLDUBWEV-BIAZWOFESA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.69
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 cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate (CID 135049957) is cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate is C=C[C@@H]1CC(C(=O)OC)C(=O)[C@@]1(C)CCC1Cc2cc(OC)ccc21.
What is the InChIKey of cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is RZTWYPXLDUBWEV-BIAZWOFESA-N. The full InChI is InChI=1S/C21H26O4/c1-5-15-12-18(20(23)25-4)19(22)21(15,2)9-8-13-10-14-11-16(24-3)6-7-17(13)14/h5-7,11,13,15,18H,1,8-10,12H2,2-4H3/t13?,15-,18?,21+/m1/s1.
What are the key properties of cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate?
cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3S,4S)-4-ethenyl-3-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethyl]-3-methyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 135049957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).