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

C21H36O4 — CID 91746117

IUPAC7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C2CC(CO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1
InChIKeyVGRVXLWYKKBTNM-KQMLLPOFSA-N
MW352.52 g/mol
LogP4.56
Rot. Bonds13

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

7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid (PubChem CID 91746117) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
PubChem CID91746117
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C2CC(CO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1
InChIKeyVGRVXLWYKKBTNM-KQMLLPOFSA-N
XLogP4.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The IUPAC name of 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid (CID 91746117) is 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The canonical SMILES for 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@H]1C2CC(CO2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The InChIKey is VGRVXLWYKKBTNM-KQMLLPOFSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1.
What are the key properties of 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid is sourced from PubChem (CID 91746117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).