methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C21H30O5 — CID 145374127

IUPACmethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCOC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H30O5/c1-25-16-8-7-10-18(22)13-14-19-17(12-15-20(19)23)9-5-3-4-6-11-21(24)26-2/h3,5,7-8,12,14-15,17-18,22H,4,6,9-11,13,16H2,1-2H3/b5-3-,8-7-,19-14+/t17-,18-/m0/s1
InChIKeyADPDZPNOXCQHSV-DQBPPSTQSA-N
MW362.47 g/mol
LogP3.30
Rot. Bonds12

About methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 145374127) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID145374127
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCOC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H30O5/c1-25-16-8-7-10-18(22)13-14-19-17(12-15-20(19)23)9-5-3-4-6-11-21(24)26-2/h3,5,7-8,12,14-15,17-18,22H,4,6,9-11,13,16H2,1-2H3/b5-3-,8-7-,19-14+/t17-,18-/m0/s1
InChIKeyADPDZPNOXCQHSV-DQBPPSTQSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
CID 155809003
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 101429474
propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123217378
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123313420
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 139625810
propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123798653
methyl (Z,8R)-8-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropylidene]dec-5-enoate
CID 10043374

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 145374127) is methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is COC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is ADPDZPNOXCQHSV-DQBPPSTQSA-N. The full InChI is InChI=1S/C21H30O5/c1-25-16-8-7-10-18(22)13-14-19-17(12-15-20(19)23)9-5-3-4-6-11-21(24)26-2/h3,5,7-8,12,14-15,17-18,22H,4,6,9-11,13,16H2,1-2H3/b5-3-,8-7-,19-14+/t17-,18-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 362.47 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 145374127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).