propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

C26H40O5 — CID 21057375

IUPACpropyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C/CC1C(O)CC(O)C1CCC(O)CCc1ccccc1
InChIInChI=1S/C26H40O5/c1-2-18-31-26(30)13-9-4-3-8-12-22-23(25(29)19-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,21-25,27-29H,2,4,9,12-19H2,1H3/b8-3+
InChIKeySZYSLDNDQCUMDJ-FPYGCLRLSA-N
MW432.60 g/mol
LogP4.19
Rot. Bonds14

About propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 21057375) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
PubChem CID21057375
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Namepropyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C/CC1C(O)CC(O)C1CCC(O)CCc1ccccc1
InChIInChI=1S/C26H40O5/c1-2-18-31-26(30)13-9-4-3-8-12-22-23(25(29)19-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,21-25,27-29H,2,4,9,12-19H2,1H3/b8-3+
InChIKeySZYSLDNDQCUMDJ-FPYGCLRLSA-N
XLogP4.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432
6-nitrooxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 11353146
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 91064318
3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 86685661
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 propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 21057375) is propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is CCCOC(=O)CCC/C=C/CC1C(O)CC(O)C1CCC(O)CCc1ccccc1.
What is the InChIKey of propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The InChIKey is SZYSLDNDQCUMDJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C26H40O5/c1-2-18-31-26(30)13-9-4-3-8-12-22-23(25(29)19-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,21-25,27-29H,2,4,9,12-19H2,1H3/b8-3+.
What are the key properties of propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 432.60 g/mol, XLogP of 4.19, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 21057375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).