(Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid

C20H32O4 — CID 91898397

IUPAC(Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2
InChIInChI=1S/C20H32O4/c1-2-3-5-8-16(21)11-12-18-17(15-13-19(18)24-14-15)9-6-4-7-10-20(22)23/h6,9,11-12,15-19,21H,2-5,7-8,10,13-14H2,1H3,(H,22,23)/b9-6-,12-11+/t15-,16+,17+,18-,19-/m1/s1
InChIKeyDLSJSZVOTKYJET-QNNYBNNASA-N
MW336.47 g/mol
LogP3.95
Rot. Bonds11

About (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid

(Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid (PubChem CID 91898397) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid
PubChem CID91898397
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2
InChIInChI=1S/C20H32O4/c1-2-3-5-8-16(21)11-12-18-17(15-13-19(18)24-14-15)9-6-4-7-10-20(22)23/h6,9,11-12,15-19,21H,2-5,7-8,10,13-14H2,1H3,(H,22,23)/b9-6-,12-11+/t15-,16+,17+,18-,19-/m1/s1
InChIKeyDLSJSZVOTKYJET-QNNYBNNASA-N
XLogP3.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.95
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)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid (CID 91898397) is (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2.
What is the InChIKey of (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid?
The InChIKey is DLSJSZVOTKYJET-QNNYBNNASA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-5-8-16(21)11-12-18-17(15-13-19(18)24-14-15)9-6-4-7-10-20(22)23/h6,9,11-12,15-19,21H,2-5,7-8,10,13-14H2,1H3,(H,22,23)/b9-6-,12-11+/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid?
(Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hex-5-enoic acid is sourced from PubChem (CID 91898397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).