trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C15H20O5 — CID 11022291

IUPACtrans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCOC(=O)/C=C/[C@H]1[C@H](C=C(C)C)C1(C(C)=O)C(=O)OC
InChIInChI=1S/C15H20O5/c1-9(2)8-12-11(6-7-13(17)19-4)15(12,10(3)16)14(18)20-5/h6-8,11-12H,1-5H3/b7-6+/t11-,12-,15?/m0/s1
InChIKeyFUMSXRVUSWYAPC-NDILCNDLSA-N
MW280.32 g/mol
LogP1.68
Rot. Bonds5

About trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 11022291) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID11022291
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nametrans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCOC(=O)/C=C/[C@H]1[C@H](C=C(C)C)C1(C(C)=O)C(=O)OC
InChIInChI=1S/C15H20O5/c1-9(2)8-12-11(6-7-13(17)19-4)15(12,10(3)16)14(18)20-5/h6-8,11-12H,1-5H3/b7-6+/t11-,12-,15?/m0/s1
InChIKeyFUMSXRVUSWYAPC-NDILCNDLSA-N
XLogP1.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pyrethrin II
CID 5281555
cinerin II
CID 5281548
Jasmolin II
CID 12304690
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-
CID 5371904
((1S)-2-methyl-4-oxo-3-((2E)-penta-2,4-dienyl)cyclopent-2-en-1-yl) (1R,3R)-3-((E)-3-methoxy-2-methyl-3-oxo-prop-1-enyl)-2,2-dimethyl-cyclopropanecarboxylate
CID 6433155
Allethrin II
CID 10427734
[(1S)-3-allyl-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate
CID 71593994
cis-[(1S)-2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12304691
cis-[(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6443099
2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylate
CID 583586
Cyclopropanecarboxylic acid, 3-[2-(methoxycarbonyl)-1-propenyl)-2,2-dimethyl-
CID 5369966
[2-Methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12314789

Frequently Asked Questions

What is the IUPAC name of trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 11022291) is trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is COC(=O)/C=C/[C@H]1[C@H](C=C(C)C)C1(C(C)=O)C(=O)OC.
What is the InChIKey of trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is FUMSXRVUSWYAPC-NDILCNDLSA-N. The full InChI is InChI=1S/C15H20O5/c1-9(2)8-12-11(6-7-13(17)19-4)15(12,10(3)16)14(18)20-5/h6-8,11-12H,1-5H3/b7-6+/t11-,12-,15?/m0/s1.
What are the key properties of trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11022291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).