2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid

C24H36O5 — CID 18598925

IUPAC2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
SMILESCCCCCCOCCC[C@@H]1[C@H](Cc2cccc(OCC(=O)O)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H36O5/c1-2-3-4-5-13-27-14-7-10-20-21(23-12-11-22(20)29-23)16-18-8-6-9-19(15-18)28-17-24(25)26/h6,8-9,15,20-23H,2-5,7,10-14,16-17H2,1H3,(H,25,26)/t20-,21+,22-,23+/m1/s1
InChIKeyCDRYPHJETRMELV-ACESQOTJSA-N
MW404.55 g/mol
LogP4.86
Rot. Bonds14

About 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid

2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid (PubChem CID 18598925) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
PubChem CID18598925
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
SMILESCCCCCCOCCC[C@@H]1[C@H](Cc2cccc(OCC(=O)O)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H36O5/c1-2-3-4-5-13-27-14-7-10-20-21(23-12-11-22(20)29-23)16-18-8-6-9-19(15-18)28-17-24(25)26/h6,8-9,15,20-23H,2-5,7,10-14,16-17H2,1H3,(H,25,26)/t20-,21+,22-,23+/m1/s1
InChIKeyCDRYPHJETRMELV-ACESQOTJSA-N
XLogP4.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920
2-[3-[2-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598931
2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598339
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598924
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride
CID 168970123
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid
CID 70505937

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid (CID 18598925) is 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid is CCCCCCOCCC[C@@H]1[C@H](Cc2cccc(OCC(=O)O)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is CDRYPHJETRMELV-ACESQOTJSA-N. The full InChI is InChI=1S/C24H36O5/c1-2-3-4-5-13-27-14-7-10-20-21(23-12-11-22(20)29-23)16-18-8-6-9-19(15-18)28-17-24(25)26/h6,8-9,15,20-23H,2-5,7,10-14,16-17H2,1H3,(H,25,26)/t20-,21+,22-,23+/m1/s1.
What are the key properties of 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 404.55 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18598925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).