(E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

C21H34O4 — CID 91746438

IUPAC(E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16?,17-,18-,19+,20?/m0/s1
InChIKeyDJKDIKIDYDXHDD-YTQMDITASA-N
MW350.50 g/mol
LogP4.34
Rot. Bonds12

About (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

(E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid (PubChem CID 91746438) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
PubChem CID91746438
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16?,17-,18-,19+,20?/m0/s1
InChIKeyDJKDIKIDYDXHDD-YTQMDITASA-N
XLogP4.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid with MolForge

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Related Compounds

Prostaglandin F2alpha methyl ester
CID 5283102
Prostaglandin H2
CID 445049
U 46619
CID 5311493
Carbacyclin
CID 5311242
Prostaglandin G2
CID 5280883
(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-Hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octenyl)-2-pentalenepentanoic acid
CID 5311244
Carboprostacyclin
CID 6436393
Methyl (3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octen-1-yl)-2-pentalenepentanoate
CID 6436040
Prostaglandin F2 isopropyl ester
CID 5283077
Prostaglandin H1
CID 5283048
Prostaglandin H3
CID 101600091
(Z)-7-[(5S,6R)-6-[(E,3S)-3-Hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 16219283

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid (CID 91746438) is (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid?
The InChIKey is DJKDIKIDYDXHDD-YTQMDITASA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16?,17-,18-,19+,20?/m0/s1.
What are the key properties of (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid?
(E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 91746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).