methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate

C23H28O6 — CID 3231

IUPACmethyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate
SMILESCOC(=O)CCC=C=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1
InChIInChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3
InChIKeyPTOJVMZPWPAXER-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.60
Rot. Bonds10

About methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate

methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate (PubChem CID 3231) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate
PubChem CID3231
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Namemethyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate
SMILESCOC(=O)CCC=C=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1
InChIInChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3
InChIKeyPTOJVMZPWPAXER-UHFFFAOYSA-N
XLogP2.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate with MolForge

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Related Compounds

Tafluprost
CID 9868491
Sepetaprost
CID 50902259
Fenprostalene
CID 72734332
Enprostil
CID 9978336
Tafluprost acid
CID 9978917
Etiproston
CID 5311241
MB-28767
CID 5311223
16-phenoxy tetranor Prostaglandin F2alpha
CID 5311234
16-phenoxy tetranor Prostaglandin E2
CID 13174090
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenoxy-butyl)-cyclopentyl]-heptanoic acid
CID 15486805
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid
CID 44564518
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid
CID 44564519

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate?
The IUPAC name of methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate (CID 3231) is methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate?
The canonical SMILES for methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate is COC(=O)CCC=C=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1.
What is the InChIKey of methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate?
The InChIKey is PTOJVMZPWPAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3.
What are the key properties of methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate?
methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate has a molecular weight of 400.47 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate is sourced from PubChem (CID 3231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).