6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid

C22H38O5 — CID 18597581

IUPAC6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H38O5/c1-2-3-5-8-17(23)10-11-18-19(21-13-12-20(18)27-21)14-16-26-15-7-4-6-9-22(24)25/h10-11,17-21,23H,2-9,12-16H2,1H3,(H,24,25)/b11-10+/t17?,18-,19+,20-,21+/m1/s1
InChIKeyUNTZOZIXUCCSMQ-JHMXSRBLSA-N
MW382.54 g/mol
LogP4.33
Rot. Bonds15

About 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid

6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid (PubChem CID 18597581) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid
PubChem CID18597581
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H38O5/c1-2-3-5-8-17(23)10-11-18-19(21-13-12-20(18)27-21)14-16-26-15-7-4-6-9-22(24)25/h10-11,17-21,23H,2-9,12-16H2,1H3,(H,24,25)/b11-10+/t17?,18-,19+,20-,21+/m1/s1
InChIKeyUNTZOZIXUCCSMQ-JHMXSRBLSA-N
XLogP4.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid?
The IUPAC name of 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid (CID 18597581) is 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid?
The canonical SMILES for 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid is CCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid?
The InChIKey is UNTZOZIXUCCSMQ-JHMXSRBLSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-5-8-17(23)10-11-18-19(21-13-12-20(18)27-21)14-16-26-15-7-4-6-9-22(24)25/h10-11,17-21,23H,2-9,12-16H2,1H3,(H,24,25)/b11-10+/t17?,18-,19+,20-,21+/m1/s1.
What are the key properties of 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid?
6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.33, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid is sourced from PubChem (CID 18597581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).