7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid

C23H36O5 — CID 57108581

IUPAC7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid
SMILESC=C=CC(O)(CC=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C23H36O5/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/h6,8,10,12,14,18-21,24-25,28H,2-3,5,7,9,11,13,15-17H2,1H3,(H,26,27)/t18-,19-,20-,21-,23?/m1/s1
InChIKeyFTEFUSVLGUGLNU-OPMOUVDSSA-N
MW392.54 g/mol
LogP3.75
Rot. Bonds13

About 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid (PubChem CID 57108581) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid
PubChem CID57108581
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid
SMILESC=C=CC(O)(CC=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C23H36O5/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/h6,8,10,12,14,18-21,24-25,28H,2-3,5,7,9,11,13,15-17H2,1H3,(H,26,27)/t18-,19-,20-,21-,23?/m1/s1
InChIKeyFTEFUSVLGUGLNU-OPMOUVDSSA-N
XLogP3.75
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.75
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'}

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 57130343
(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,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
CID 54370286
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
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid is C=C=CC(O)(CC=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1O)CCCC.
What is the InChIKey of 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
The InChIKey is FTEFUSVLGUGLNU-OPMOUVDSSA-N. The full InChI is InChI=1S/C23H36O5/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/h6,8,10,12,14,18-21,24-25,28H,2-3,5,7,9,11,13,15-17H2,1H3,(H,26,27)/t18-,19-,20-,21-,23?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 3.75, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57108581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).