[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate

C18H20O5 — CID 146169890

IUPAC[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
SMILESCOc1ccc(C[C@@H](O)COC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C18H20O5/c1-21-16-9-8-13(11-17(16)22-2)10-15(19)12-23-18(20)14-6-4-3-5-7-14/h3-9,11,15,19H,10,12H2,1-2H3/t15-/m1/s1
InChIKeyRGXPFPYYFIXNEQ-OAHLLOKOSA-N
MW316.35 g/mol
LogP2.46
Rot. Bonds7

About [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate

[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate (PubChem CID 146169890) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
PubChem CID146169890
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
SMILESCOc1ccc(C[C@@H](O)COC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C18H20O5/c1-21-16-9-8-13(11-17(16)22-2)10-15(19)12-23-18(20)14-6-4-3-5-7-14/h3-9,11,15,19H,10,12H2,1-2H3/t15-/m1/s1
InChIKeyRGXPFPYYFIXNEQ-OAHLLOKOSA-N
XLogP2.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
CID 7056901
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one
CID 117067752
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate
CID 135041313

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate?
The IUPAC name of [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate (CID 146169890) is [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate.
What is the SMILES notation for [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate?
The canonical SMILES for [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate is COc1ccc(C[C@@H](O)COC(=O)c2ccccc2)cc1OC.
What is the InChIKey of [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate?
The InChIKey is RGXPFPYYFIXNEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-16-9-8-13(11-17(16)22-2)10-15(19)12-23-18(20)14-6-4-3-5-7-14/h3-9,11,15,19H,10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate?
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate has a molecular weight of 316.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate is sourced from PubChem (CID 146169890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).