7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid

C20H33ClN2O5 — CID 88855144

IUPAC7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESC[C@H](CCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@@H]1O)N=O)N=O
InChIInChI=1S/C20H33ClN2O5/c1-14(22-27)7-6-8-15(23-28)11-12-17-16(18(21)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-19,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,18-,19+/m1/s1
InChIKeyGMCAPTNNOKWJQE-KHYYEIERSA-N
MW416.95 g/mol
LogP5.03
Rot. Bonds15

About 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 88855144) has the molecular formula C20H33ClN2O5 and a molecular weight of 416.95 g/mol. Its IUPAC name is 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
PubChem CID88855144
Molecular FormulaC20H33ClN2O5
Molecular Weight416.95 g/mol
Exact Mass416.21
IUPAC Name7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESC[C@H](CCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@@H]1O)N=O)N=O
InChIInChI=1S/C20H33ClN2O5/c1-14(22-27)7-6-8-15(23-28)11-12-17-16(18(21)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-19,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,18-,19+/m1/s1
InChIKeyGMCAPTNNOKWJQE-KHYYEIERSA-N
XLogP5.03
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
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)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
CID 68932079
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
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 58378741
7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
CID 70987399
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid (CID 88855144) is 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid is C[C@H](CCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@@H]1O)N=O)N=O.
What is the InChIKey of 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is GMCAPTNNOKWJQE-KHYYEIERSA-N. The full InChI is InChI=1S/C20H33ClN2O5/c1-14(22-27)7-6-8-15(23-28)11-12-17-16(18(21)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-19,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,18-,19+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 416.95 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 88855144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).