cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C20H26O5 — CID 71593994

About cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 71593994) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 71593994
• Molecular Formula: C20H26O5
• Molecular Weight: 346.42 g/mol
• Exact Mass: 346.18
• IUPAC Name: cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O
• InChI: InChI=1S/C20H26O5/c1-7-8-13-12(3)16(10-15(13)21)25-19(23)17-14(20(17,4)5)9-11(2)18(22)24-6/h7,9,14,16-17H,1,8,10H2,2-6H3/b11-9+/t14-,16+,17+/m1/s1
• InChIKey: WZRUHNUBXOTVHG-KTVYOGNXSA-N
• XLogP: 3.16
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.42
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 71593994) is cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.

What is the InChIKey of cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is WZRUHNUBXOTVHG-KTVYOGNXSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-8-13-12(3)16(10-15(13)21)25-19(23)17-14(20(17,4)5)9-11(2)18(22)24-6/h7,9,14,16-17H,1,8,10H2,2-6H3/b11-9+/t14-,16+,17+/m1/s1.

What are the key properties of cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 71593994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).