(Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C22H34O4 — CID 6439022

IUPAC(Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/b6-1-,13-12+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyCEHGUSRXHYTTPN-ZSMXBAJYSA-N
MW362.51 g/mol
LogP4.48
Rot. Bonds9

About (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 6439022) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID6439022
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/b6-1-,13-12+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyCEHGUSRXHYTTPN-ZSMXBAJYSA-N
XLogP4.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
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 (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 6439022) is (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C2CCCCC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is CEHGUSRXHYTTPN-ZSMXBAJYSA-N. The full InChI is InChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/b6-1-,13-12+/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,4R)-3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 6439022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).