3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid

C22H26O5 — CID 18944182

IUPAC3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC1COCOC1COCc1ccccc1
InChIInChI=1S/C22H26O5/c23-22(24)11-10-18-8-4-5-9-19(18)12-20-14-26-16-27-21(20)15-25-13-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2,(H,23,24)
InChIKeyZELWTWTVAUSAOY-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.45
Rot. Bonds9

About 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid

3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid (PubChem CID 18944182) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
PubChem CID18944182
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC1COCOC1COCc1ccccc1
InChIInChI=1S/C22H26O5/c23-22(24)11-10-18-8-4-5-9-19(18)12-20-14-26-16-27-21(20)15-25-13-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2,(H,23,24)
InChIKeyZELWTWTVAUSAOY-UHFFFAOYSA-N
XLogP3.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid
CID 18944115
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
CID 18944151
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde
CID 18944247
N-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]acetamide
CID 156818521
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2R,3S)-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 175638975
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
benzyl oxiran-2-ylmethyl carbonate
CID 88672245

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid (CID 18944182) is 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1CC1COCOC1COCc1ccccc1.
What is the InChIKey of 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
The InChIKey is ZELWTWTVAUSAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c23-22(24)11-10-18-8-4-5-9-19(18)12-20-14-26-16-27-21(20)15-25-13-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2,(H,23,24).
What are the key properties of 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid?
3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18944182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).