3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid

C14H18O5 — CID 131837143

IUPAC3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid
SMILESCC1(C)OC1Cc1cc(CC(O)C(=O)O)ccc1O
InChIInChI=1S/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)
InChIKeyLMTXUJRDHMJNMY-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.10
Rot. Bonds5

About 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid

3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid (PubChem CID 131837143) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid
PubChem CID131837143
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid
SMILESCC1(C)OC1Cc1cc(CC(O)C(=O)O)ccc1O
InChIInChI=1S/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)
InChIKeyLMTXUJRDHMJNMY-UHFFFAOYSA-N
XLogP1.10
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 90820561
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1-phenylbutan-2-one
CID 11989799
3-[3-(2-fluoroethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 146556898
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
3-(3,5-dihydroxyphenyl)-2-hydroxypropanoic acid
CID 139243425
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
2-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(2-phenylethyl)benzene-1,3-diol
CID 163031437

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid (CID 131837143) is 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid is CC1(C)OC1Cc1cc(CC(O)C(=O)O)ccc1O.
What is the InChIKey of 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid?
The InChIKey is LMTXUJRDHMJNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid?
3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 131837143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).