methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C21H34O5 — CID 70564496

IUPACmethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h5,7,9,13,16-18,20,22,24H,3-4,6,8,10-12,14-15H2,1-2H3/b7-5-,13-9+/t16?,17-,18-,20-/m1/s1
InChIKeyPVLOTBPQKUNKGI-CHCKLECYSA-N
MW366.50 g/mol
LogP3.34
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70564496) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID70564496
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h5,7,9,13,16-18,20,22,24H,3-4,6,8,10-12,14-15H2,1-2H3/b7-5-,13-9+/t16?,17-,18-,20-/m1/s1
InChIKeyPVLOTBPQKUNKGI-CHCKLECYSA-N
XLogP3.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

Prostaglandin E2
CID 5280360
Alprostadil
CID 5280723
Prostaglandin D2
CID 448457
Misoprostol
CID 5282381
Gemeprost
CID 5282237
Limaprost
CID 6438378
Isopropyl Unoprostone
CID 5282175
16,16-Dimethyl-pge2
CID 5283066
13,14-dihydro-15-keto-PGE2
CID 5280711
6-Keto-PGE1
CID 5280889
Pgd1
CID 5280936
Prostaglandin E3
CID 5280937

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 70564496) is methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is CCCCC(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is PVLOTBPQKUNKGI-CHCKLECYSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-4-10-16(22)11-9-13-18-17(19(23)15-20(18)24)12-7-5-6-8-14-21(25)26-2/h5,7,9,13,16-18,20,22,24H,3-4,6,8,10-12,14-15H2,1-2H3/b7-5-,13-9+/t16?,17-,18-,20-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 366.50 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70564496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).