5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid

C13H22O5 — CID 54542162

IUPAC5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
SMILESO=C(O)CCCCOC[C@@H]1[C@H](CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C13H22O5/c14-7-9-10(12-5-4-11(9)18-12)8-17-6-2-1-3-13(15)16/h9-12,14H,1-8H2,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyZDZIAYPLTGWIMN-WHOHXGKFSA-N
MW258.31 g/mol
LogP1.04
Rot. Bonds8

About 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid

5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid (PubChem CID 54542162) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
PubChem CID54542162
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
SMILESO=C(O)CCCCOC[C@@H]1[C@H](CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C13H22O5/c14-7-9-10(12-5-4-11(9)18-12)8-17-6-2-1-3-13(15)16/h9-12,14H,1-8H2,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyZDZIAYPLTGWIMN-WHOHXGKFSA-N
XLogP1.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[(1S,2R,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 18599966
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 67903612
5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153
[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl carbonochloridate
CID 13472877
(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463
(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54147344
5-[[(1S,2R,3S,4R)-3-(cyclohexyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]-N-hydroxy-N-methylpentanamide
CID 54235287
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
CID 10384295
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
The IUPAC name of 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid (CID 54542162) is 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid is O=C(O)CCCCOC[C@@H]1[C@H](CO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
The InChIKey is ZDZIAYPLTGWIMN-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H22O5/c14-7-9-10(12-5-4-11(9)18-12)8-17-6-2-1-3-13(15)16/h9-12,14H,1-8H2,(H,15,16)/t9-,10+,11-,12+/m0/s1.
What are the key properties of 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid?
5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 54542162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).