methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate

C17H18O4 — CID 121230691

IUPACmethyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
SMILESCOC(=O)c1ccc(O)c([C@H](CCO)c2ccccc2)c1
InChIInChI=1S/C17H18O4/c1-21-17(20)13-7-8-16(19)15(11-13)14(9-10-18)12-5-3-2-4-6-12/h2-8,11,14,18-19H,9-10H2,1H3/t14-/m1/s1
InChIKeyMWYMQEBIZZHNHO-CQSZACIVSA-N
MW286.33 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate

methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate (PubChem CID 121230691) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
PubChem CID121230691
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
SMILESCOC(=O)c1ccc(O)c([C@H](CCO)c2ccccc2)c1
InChIInChI=1S/C17H18O4/c1-21-17(20)13-7-8-16(19)15(11-13)14(9-10-18)12-5-3-2-4-6-12/h2-8,11,14,18-19H,9-10H2,1H3/t14-/m1/s1
InChIKeyMWYMQEBIZZHNHO-CQSZACIVSA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 159737398
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 78147201
4-hydroxy-3-(1-phenylhexyl)benzoic acid
CID 123966093
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 3-(dicyanomethyl)-4-hydroxybenzoate
CID 135044304
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate
CID 170646622
4-hydroxy-3-[3-oxo-1-phenyl-3-(1-phenylethylamino)propyl]benzoic acid
CID 76553624
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate (CID 121230691) is methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate is COC(=O)c1ccc(O)c([C@H](CCO)c2ccccc2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate?
The InChIKey is MWYMQEBIZZHNHO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18O4/c1-21-17(20)13-7-8-16(19)15(11-13)14(9-10-18)12-5-3-2-4-6-12/h2-8,11,14,18-19H,9-10H2,1H3/t14-/m1/s1.
What are the key properties of methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate?
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate is sourced from PubChem (CID 121230691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).