7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid

C21H36O5 — CID 22817093

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
SMILESCC(C)=CCC[C@@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H36O5/c1-15(2)8-7-9-16(22)12-13-18-17(19(23)14-20(18)24)10-5-3-4-6-11-21(25)26/h8,12-13,16-20,22-24H,3-7,9-11,14H2,1-2H3,(H,25,26)/b13-12+/t16-,17-,18-,19+,20-/m1/s1
InChIKeyUWAKJYUGPOGBSI-SBXZGNNXSA-N
MW368.51 g/mol
LogP3.43
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid (PubChem CID 22817093) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
PubChem CID22817093
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
SMILESCC(C)=CCC[C@@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H36O5/c1-15(2)8-7-9-16(22)12-13-18-17(19(23)14-20(18)24)10-5-3-4-6-11-21(25)26/h8,12-13,16-20,22-24H,3-7,9-11,14H2,1-2H3,(H,25,26)/b13-12+/t16-,17-,18-,19+,20-/m1/s1
InChIKeyUWAKJYUGPOGBSI-SBXZGNNXSA-N
XLogP3.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.43
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-[(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
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
CID 70987399
(5Z,8R,9E)-10-[(1R,2S,3S,5R)-3,5-dihydroxy-2-pentylcyclopentyl]-8-hydroxydeca-5,9-dienoic acid
CID 10546074
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-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid (CID 22817093) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid is CC(C)=CCC[C@@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid?
The InChIKey is UWAKJYUGPOGBSI-SBXZGNNXSA-N. The full InChI is InChI=1S/C21H36O5/c1-15(2)8-7-9-16(22)12-13-18-17(19(23)14-20(18)24)10-5-3-4-6-11-21(25)26/h8,12-13,16-20,22-24H,3-7,9-11,14H2,1-2H3,(H,25,26)/b13-12+/t16-,17-,18-,19+,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.43, 12 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-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 22817093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).