3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

C17H22O4 — CID 10334408

IUPAC3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C[C@@H]1[C@H](CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H22O4/c18-10-14-13(15-6-7-16(14)21-15)9-12-4-2-1-3-11(12)5-8-17(19)20/h1-4,13-16,18H,5-10H2,(H,19,20)/t13-,14+,15+,16-/m1/s1
InChIKeyDNWFBGWVSAZOKD-FXUDXRNXSA-N
MW290.36 g/mol
LogP2.03
Rot. Bonds6

About 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid (PubChem CID 10334408) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
PubChem CID10334408
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C[C@@H]1[C@H](CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H22O4/c18-10-14-13(15-6-7-16(14)21-15)9-12-4-2-1-3-11(12)5-8-17(19)20/h1-4,13-16,18H,5-10H2,(H,19,20)/t13-,14+,15+,16-/m1/s1
InChIKeyDNWFBGWVSAZOKD-FXUDXRNXSA-N
XLogP2.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid (CID 10334408) is 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1C[C@@H]1[C@H](CO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is DNWFBGWVSAZOKD-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H22O4/c18-10-14-13(15-6-7-16(14)21-15)9-12-4-2-1-3-11(12)5-8-17(19)20/h1-4,13-16,18H,5-10H2,(H,19,20)/t13-,14+,15+,16-/m1/s1.
What are the key properties of 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?
3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 10334408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).