7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid

C22H38O5 — CID 57191528

IUPAC7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
SMILESCCOCCCCCCC=C[C@@H]1C(CCCCC=CC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H38O5/c1-2-27-16-12-8-4-3-5-9-13-18-19(21(24)17-20(18)23)14-10-6-7-11-15-22(25)26/h9,11,13,15,18-21,23-24H,2-8,10,12,14,16-17H2,1H3,(H,25,26)/t18-,19?,20-,21+/m1/s1
InChIKeyXSIZUDXOROTQCN-WVVQBRDUSA-N
MW382.54 g/mol
LogP4.09
Rot. Bonds15

About 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid

7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid (PubChem CID 57191528) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
PubChem CID57191528
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
SMILESCCOCCCCCCC=C[C@@H]1C(CCCCC=CC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H38O5/c1-2-27-16-12-8-4-3-5-9-13-18-19(21(24)17-20(18)23)14-10-6-7-11-15-22(25)26/h9,11,13,15,18-21,23-24H,2-8,10,12,14,16-17H2,1H3,(H,25,26)/t18-,19?,20-,21+/m1/s1
InChIKeyXSIZUDXOROTQCN-WVVQBRDUSA-N
XLogP4.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57115937
(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
CID 163997418
7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
CID 54494320
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-2-enoic acid
CID 68921602
(E)-8-[(1S,2S,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoic acid
CID 11460613
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane
CID 91411408
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
(E)-12-methoxydodec-2-enoic acid
CID 6473877
(E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 162577264

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
The IUPAC name of 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid (CID 57191528) is 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid.
What is the SMILES notation for 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
The canonical SMILES for 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid is CCOCCCCCCC=C[C@@H]1C(CCCCC=CC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
The InChIKey is XSIZUDXOROTQCN-WVVQBRDUSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-27-16-12-8-4-3-5-9-13-18-19(21(24)17-20(18)23)14-10-6-7-11-15-22(25)26/h9,11,13,15,18-21,23-24H,2-8,10,12,14,16-17H2,1H3,(H,25,26)/t18-,19?,20-,21+/m1/s1.
What are the key properties of 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 57191528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).