5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid

C18H30O5 — CID 171116154

IUPAC5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
SMILESCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h3-4,10-11,13-17,19-21H,2,5-9,12H2,1H3,(H,22,23)/b4-3-,11-10+/t13-,14-,15+,16-,17+/m0/s1
InChIKeyCDDNMNAZKJUIPC-BFRCFYEWSA-N
MW326.43 g/mol
LogP2.26
Rot. Bonds10

About 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid

5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid (PubChem CID 171116154) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
PubChem CID171116154
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
SMILESCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h3-4,10-11,13-17,19-21H,2,5-9,12H2,1H3,(H,22,23)/b4-3-,11-10+/t13-,14-,15+,16-,17+/m0/s1
InChIKeyCDDNMNAZKJUIPC-BFRCFYEWSA-N
XLogP2.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.26
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-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid
CID 131864263
(5Z,8R,9E)-10-[(1R,2S,3S,5R)-3,5-dihydroxy-2-pentylcyclopentyl]-8-hydroxydeca-5,9-dienoic acid
CID 10546074
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
(E,6S)-8-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116151
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-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
(E,6R)-8-[(1R,2S,3S,5R)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116145
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
(4Z,7S,8E)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840361

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid?
The IUPAC name of 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid (CID 171116154) is 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid.
What is the SMILES notation for 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid?
The canonical SMILES for 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid is CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid?
The InChIKey is CDDNMNAZKJUIPC-BFRCFYEWSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h3-4,10-11,13-17,19-21H,2,5-9,12H2,1H3,(H,22,23)/b4-3-,11-10+/t13-,14-,15+,16-,17+/m0/s1.
What are the key properties of 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid?
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid has a molecular weight of 326.43 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid is sourced from PubChem (CID 171116154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).