methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate

C24H38O5 — CID 70594364

IUPACmethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCC#CC(O)(C/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C24H38O5/c1-4-6-16-24(28,15-5-2)17-11-13-20-19(21(25)18-22(20)26)12-9-7-8-10-14-23(27)29-3/h7,9,11,13,19-22,25-26,28H,4,6,8,10,12,14,16-18H2,1-3H3/b9-7-,13-11+/t19-,20-,21-,22-,24?/m1/s1
InChIKeyHBMYAJAAIPYORM-XPFKUXQKSA-N
MW406.56 g/mol
LogP3.52
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70594364) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID70594364
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCC#CC(O)(C/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C24H38O5/c1-4-6-16-24(28,15-5-2)17-11-13-20-19(21(25)18-22(20)26)12-9-7-8-10-14-23(27)29-3/h7,9,11,13,19-22,25-26,28H,4,6,8,10,12,14,16-18H2,1-3H3/b9-7-,13-11+/t19-,20-,21-,22-,24?/m1/s1
InChIKeyHBMYAJAAIPYORM-XPFKUXQKSA-N
XLogP3.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 57130343
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57108581
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 146639354
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
CID 70583632
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
(Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 95065785
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate (CID 70594364) is methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate is CC#CC(O)(C/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@H](O)C[C@H]1O)CCCC.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is HBMYAJAAIPYORM-XPFKUXQKSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-6-16-24(28,15-5-2)17-11-13-20-19(21(25)18-22(20)26)12-9-7-8-10-14-23(27)29-3/h7,9,11,13,19-22,25-26,28H,4,6,8,10,12,14,16-18H2,1-3H3/b9-7-,13-11+/t19-,20-,21-,22-,24?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 406.56 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70594364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).