3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid

C13H16O5 — CID 117169531

IUPAC3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(Cc2cccc(O)c2)O1
InChIInChI=1S/C13H16O5/c14-10-3-1-2-9(6-10)7-13-17-8-11(18-13)4-5-12(15)16/h1-3,6,11,13-14H,4-5,7-8H2,(H,15,16)
InChIKeyOLRHCPAZUMTZDN-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.54
Rot. Bonds5

About 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid

3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169531) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169531
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(Cc2cccc(O)c2)O1
InChIInChI=1S/C13H16O5/c14-10-3-1-2-9(6-10)7-13-17-8-11(18-13)4-5-12(15)16/h1-3,6,11,13-14H,4-5,7-8H2,(H,15,16)
InChIKeyOLRHCPAZUMTZDN-UHFFFAOYSA-N
XLogP1.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-Hydroxyphenyl)methyl]oxolan-2-one
CID 3028409
Taraxacoside
CID 131750952
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
CID 124202069
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
CID 124202071
Dihydrocinnacasside
CID 44178764
4-(4-Hydroxyphenyl)-5-(2,3,4-trihydroxyoxolan-2-yl)oxolan-2-one
CID 14160575
6,7,8-Trihydroxy-4-(4-hydroxyphenyl)-1,10-dioxaspiro[4.5]decan-2-one
CID 14463063
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 50939653
(4S,5E,6S)-5-ethylidene-4-[2-[2-(3-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 102461561
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 145974592
(4S)-4-(3-hydroxyphenyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 101728055
(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one
CID 162887321

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117169531) is 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(Cc2cccc(O)c2)O1.
What is the InChIKey of 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is OLRHCPAZUMTZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-10-3-1-2-9(6-10)7-13-17-8-11(18-13)4-5-12(15)16/h1-3,6,11,13-14H,4-5,7-8H2,(H,15,16).
What are the key properties of 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).