cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C20H24O5 — CID 163099467

IUPACcis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@H]2C[C@@H]2/C=C(\C)C(=O)OC)CC1=O
InChIInChI=1S/C20H24O5/c1-5-6-7-8-15-13(3)18(11-17(15)21)25-20(23)16-10-14(16)9-12(2)19(22)24-4/h5-7,9,14,16,18H,1,8,10-11H2,2-4H3/b7-6-,12-9+/t14-,16-,18-/m0/s1
InChIKeyUZMCMZCHUMYZFH-RHYNCZNSSA-N
MW344.41 g/mol
LogP3.08
Rot. Bonds7

About cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 163099467) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID163099467
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namecis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@H]2C[C@@H]2/C=C(\C)C(=O)OC)CC1=O
InChIInChI=1S/C20H24O5/c1-5-6-7-8-15-13(3)18(11-17(15)21)25-20(23)16-10-14(16)9-12(2)19(22)24-4/h5-7,9,14,16,18H,1,8,10-11H2,2-4H3/b7-6-,12-9+/t14-,16-,18-/m0/s1
InChIKeyUZMCMZCHUMYZFH-RHYNCZNSSA-N
XLogP3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 163099467) is cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@H]2C[C@@H]2/C=C(\C)C(=O)OC)CC1=O.
What is the InChIKey of cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is UZMCMZCHUMYZFH-RHYNCZNSSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-6-7-8-15-13(3)18(11-17(15)21)25-20(23)16-10-14(16)9-12(2)19(22)24-4/h5-7,9,14,16,18H,1,8,10-11H2,2-4H3/b7-6-,12-9+/t14-,16-,18-/m0/s1.
What are the key properties of cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.08, 7 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-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1S,2R)-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163099467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).