methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C23H34O5 — CID 42607302

IUPACmethyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20+,21+/m0/s1
InChIKeyKURMKPDMINCWHJ-QPBHISEGSA-N
MW390.52 g/mol
LogP4.72
Rot. Bonds13

About methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 42607302) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID42607302
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20+,21+/m0/s1
InChIKeyKURMKPDMINCWHJ-QPBHISEGSA-N
XLogP4.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 42607302) is methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is KURMKPDMINCWHJ-QPBHISEGSA-N. The full InChI is InChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20+,21+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 390.52 g/mol, XLogP of 4.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 42607302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).