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

C23H28O5 — CID 6439093

IUPACmethyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
SMILESCOC(=O)CCC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C23H28O5/c1-27-23(26)12-8-3-2-7-11-21-18(14-16-22(21)25)13-15-19(24)17-28-20-9-5-4-6-10-20/h3-7,9-10,13,15,18-19,21,24H,8,11-12,14,16-17H2,1H3/b15-13+/t2?,18-,19+,21+/m0/s1
InChIKeyYLIAAYCEDYLESX-KNKVBBEHSA-N
MW384.47 g/mol
LogP3.63
Rot. Bonds10

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

methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate (PubChem CID 6439093) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
PubChem CID6439093
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namemethyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
SMILESCOC(=O)CCC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C23H28O5/c1-27-23(26)12-8-3-2-7-11-21-18(14-16-22(21)25)13-15-19(24)17-28-20-9-5-4-6-10-20/h3-7,9-10,13,15,18-19,21,24H,8,11-12,14,16-17H2,1H3/b15-13+/t2?,18-,19+,21+/m0/s1
InChIKeyYLIAAYCEDYLESX-KNKVBBEHSA-N
XLogP3.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Enprostil
CID 9978336
Sepetaprost
CID 50902259
Fenprostalene
CID 72734332
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
3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 68747456
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68747472
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68747479

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
The IUPAC name of methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate (CID 6439093) is methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate is COC(=O)CCC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)COc1ccccc1.
What is the InChIKey of methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
The InChIKey is YLIAAYCEDYLESX-KNKVBBEHSA-N. The full InChI is InChI=1S/C23H28O5/c1-27-23(26)12-8-3-2-7-11-21-18(14-16-22(21)25)13-15-19(24)17-28-20-9-5-4-6-10-20/h3-7,9-10,13,15,18-19,21,24H,8,11-12,14,16-17H2,1H3/b15-13+/t2?,18-,19+,21+/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate has a molecular weight of 384.47 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate is sourced from PubChem (CID 6439093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).