3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid

C17H28O5 — CID 18597564

IUPAC3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid
SMILESCCCCC(O)/C=C/[C@@H]1[C@H](COCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H28O5/c1-2-3-4-12(18)5-6-13-14(11-21-10-9-17(19)20)16-8-7-15(13)22-16/h5-6,12-16,18H,2-4,7-11H2,1H3,(H,19,20)/b6-5+/t12?,13-,14+,15-,16+/m1/s1
InChIKeyKIKDUYXYPLDTMD-QTTRJPGASA-N
MW312.41 g/mol
LogP2.38
Rot. Bonds10

About 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid

3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid (PubChem CID 18597564) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid
PubChem CID18597564
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid
SMILESCCCCC(O)/C=C/[C@@H]1[C@H](COCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H28O5/c1-2-3-4-12(18)5-6-13-14(11-21-10-9-17(19)20)16-8-7-15(13)22-16/h5-6,12-16,18H,2-4,7-11H2,1H3,(H,19,20)/b6-5+/t12?,13-,14+,15-,16+/m1/s1
InChIKeyKIKDUYXYPLDTMD-QTTRJPGASA-N
XLogP2.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.38
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 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid (CID 18597564) is 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid is CCCCC(O)/C=C/[C@@H]1[C@H](COCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
The InChIKey is KIKDUYXYPLDTMD-QTTRJPGASA-N. The full InChI is InChI=1S/C17H28O5/c1-2-3-4-12(18)5-6-13-14(11-21-10-9-17(19)20)16-8-7-15(13)22-16/h5-6,12-16,18H,2-4,7-11H2,1H3,(H,19,20)/b6-5+/t12?,13-,14+,15-,16+/m1/s1.
What are the key properties of 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid?
3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 18597564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).