7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

C21H34O4 — CID 90849937

IUPAC7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C=CC1C[C@H]2C[C@H](O2)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H34O4/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)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)/t16?,17-,18-,19+,20-/m0/s1
InChIKeyHAJUMEFPOWPAQL-JPSKQPRPSA-N
MW350.50 g/mol
LogP4.48
Rot. Bonds12

About 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 90849937) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
PubChem CID90849937
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C=CC1C[C@H]2C[C@H](O2)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H34O4/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)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)/t16?,17-,18-,19+,20-/m0/s1
InChIKeyHAJUMEFPOWPAQL-JPSKQPRPSA-N
XLogP4.48
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 ≤ 54.48
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 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 74047087
(Z)-7-[(2R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 158420141
(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 5353250
7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 90881718
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid (CID 90849937) is 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid is CCCCC[C@H](O)C=CC1C[C@H]2C[C@H](O2)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is HAJUMEFPOWPAQL-JPSKQPRPSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)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)/t16?,17-,18-,19+,20-/m0/s1.
What are the key properties of 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid?
7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 90849937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).