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

C20H26O5 — CID 18598924

IUPAC2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
SMILESC=CCOC[C@@H]1[C@H](CCc2cccc(OCC(=O)O)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H26O5/c1-2-10-23-12-17-16(18-8-9-19(17)25-18)7-6-14-4-3-5-15(11-14)24-13-20(21)22/h2-5,11,16-19H,1,6-10,12-13H2,(H,21,22)/t16-,17+,18-,19+/m0/s1
InChIKeyINYRZUDBVUZCFN-ZSYWTGECSA-N
MW346.42 g/mol
LogP3.08
Rot. Bonds10

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

2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 18598924) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
PubChem CID18598924
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
SMILESC=CCOC[C@@H]1[C@H](CCc2cccc(OCC(=O)O)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H26O5/c1-2-10-23-12-17-16(18-8-9-19(17)25-18)7-6-14-4-3-5-15(11-14)24-13-20(21)22/h2-5,11,16-19H,1,6-10,12-13H2,(H,21,22)/t16-,17+,18-,19+/m0/s1
InChIKeyINYRZUDBVUZCFN-ZSYWTGECSA-N
XLogP3.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Related Compounds

2-[3-[2-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598931
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-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920
2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598925
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
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130
2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
CID 125131693
2-[3-(2-methylazetidin-1-yl)phenoxy]acetic acid
CID 79695787
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid is C=CCOC[C@@H]1[C@H](CCc2cccc(OCC(=O)O)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid?
The InChIKey is INYRZUDBVUZCFN-ZSYWTGECSA-N. The full InChI is InChI=1S/C20H26O5/c1-2-10-23-12-17-16(18-8-9-19(17)25-18)7-6-14-4-3-5-15(11-14)24-13-20(21)22/h2-5,11,16-19H,1,6-10,12-13H2,(H,21,22)/t16-,17+,18-,19+/m0/s1.
What are the key properties of 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid?
2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 346.42 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 18598924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).