7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid

C23H38O5 — CID 57034638

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid
SMILESC#CCC(O)(CC=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C23H38O5/c1-3-5-15-23(28,14-4-2)16-10-12-19-18(20(24)17-21(19)25)11-8-6-7-9-13-22(26)27/h2,10,12,18-21,24-25,28H,3,5-9,11,13-17H2,1H3,(H,26,27)/t18-,19-,20+,21-,23?/m1/s1
InChIKeyOWGCMKDEJWXCAN-OCAHFIFXSA-N
MW394.55 g/mol
LogP3.66
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid (PubChem CID 57034638) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid
PubChem CID57034638
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid
SMILESC#CCC(O)(CC=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C23H38O5/c1-3-5-15-23(28,14-4-2)16-10-12-19-18(20(24)17-21(19)25)11-8-6-7-9-13-22(26)27/h2,10,12,18-21,24-25,28H,3,5-9,11,13-17H2,1H3,(H,26,27)/t18-,19-,20+,21-,23?/m1/s1
InChIKeyOWGCMKDEJWXCAN-OCAHFIFXSA-N
XLogP3.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
CID 54370286
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol
CID 57316398
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
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
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
CID 88844498

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid (CID 57034638) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid is C#CCC(O)(CC=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O)CCCC.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid?
The InChIKey is OWGCMKDEJWXCAN-OCAHFIFXSA-N. The full InChI is InChI=1S/C23H38O5/c1-3-5-15-23(28,14-4-2)16-10-12-19-18(20(24)17-21(19)25)11-8-6-7-9-13-22(26)27/h2,10,12,18-21,24-25,28H,3,5-9,11,13-17H2,1H3,(H,26,27)/t18-,19-,20+,21-,23?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid has a molecular weight of 394.55 g/mol, XLogP of 3.66, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 57034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).