(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C26H38O7 — CID 166838067

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESCCOC(=O)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C26H38O7/c1-2-32-26(31)33-20(15-14-19-10-6-5-7-11-19)16-17-22-21(23(27)18-24(22)28)12-8-3-4-9-13-25(29)30/h3,5-8,10-11,20-24,27-28H,2,4,9,12-18H2,1H3,(H,29,30)/b8-3-/t20-,21+,22+,23-,24+/m0/s1
InChIKeyPEUQQRRRFJIUSX-SQACBOECSA-N
MW462.58 g/mol
LogP4.50
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 166838067) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID166838067
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESCCOC(=O)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C26H38O7/c1-2-32-26(31)33-20(15-14-19-10-6-5-7-11-19)16-17-22-21(23(27)18-24(22)28)12-8-3-4-9-13-25(29)30/h3,5-8,10-11,20-24,27-28H,2,4,9,12-18H2,1H3,(H,29,30)/b8-3-/t20-,21+,22+,23-,24+/m0/s1
InChIKeyPEUQQRRRFJIUSX-SQACBOECSA-N
XLogP4.50
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 118634061
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
butane;ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-methoxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 143063574
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
CID 90717045
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 166838067) is (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is CCOC(=O)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is PEUQQRRRFJIUSX-SQACBOECSA-N. The full InChI is InChI=1S/C26H38O7/c1-2-32-26(31)33-20(15-14-19-10-6-5-7-11-19)16-17-22-21(23(27)18-24(22)28)12-8-3-4-9-13-25(29)30/h3,5-8,10-11,20-24,27-28H,2,4,9,12-18H2,1H3,(H,29,30)/b8-3-/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 462.58 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 166838067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).