6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid

C19H34O6 — CID 88844498

IUPAC6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
SMILESCCCCCC(C=C[C@H]1[C@H](CCCCCC(=O)O)[C@H](O)C[C@@H]1O)OO
InChIInChI=1S/C19H34O6/c1-2-3-5-8-14(25-24)11-12-16-15(17(20)13-18(16)21)9-6-4-7-10-19(22)23/h11-12,14-18,20-21,24H,2-10,13H2,1H3,(H,22,23)/t14?,15-,16-,17+,18-/m0/s1
InChIKeyDKTBFUUYQUCJJY-GPQQEZGISA-N
MW358.48 g/mol
LogP3.37
Rot. Bonds13

About 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid

6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid (PubChem CID 88844498) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
PubChem CID88844498
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
SMILESCCCCCC(C=C[C@H]1[C@H](CCCCCC(=O)O)[C@H](O)C[C@@H]1O)OO
InChIInChI=1S/C19H34O6/c1-2-3-5-8-14(25-24)11-12-16-15(17(20)13-18(16)21)9-6-4-7-10-19(22)23/h11-12,14-18,20-21,24H,2-10,13H2,1H3,(H,22,23)/t14?,15-,16-,17+,18-/m0/s1
InChIKeyDKTBFUUYQUCJJY-GPQQEZGISA-N
XLogP3.37
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.37
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 71311715
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
(5Z,8R,9E)-10-[(1R,2S,3S,5R)-3,5-dihydroxy-2-pentylcyclopentyl]-8-hydroxydeca-5,9-dienoic acid
CID 10546074
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-3-methoxyheptanoic acid
CID 91885952

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid?
The IUPAC name of 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid (CID 88844498) is 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid?
The canonical SMILES for 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid is CCCCCC(C=C[C@H]1[C@H](CCCCCC(=O)O)[C@H](O)C[C@@H]1O)OO.
What is the InChIKey of 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid?
The InChIKey is DKTBFUUYQUCJJY-GPQQEZGISA-N. The full InChI is InChI=1S/C19H34O6/c1-2-3-5-8-14(25-24)11-12-16-15(17(20)13-18(16)21)9-6-4-7-10-19(22)23/h11-12,14-18,20-21,24H,2-10,13H2,1H3,(H,22,23)/t14?,15-,16-,17+,18-/m0/s1.
What are the key properties of 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid?
6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid is sourced from PubChem (CID 88844498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).