1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone

C21H25NO6 — CID 134699130

IUPAC1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cc2cccc(O)c2)cc1OC
InChIInChI=1S/C21H25NO6/c1-26-17-7-6-15(12-18(17)27-2)21-19(13-23)28-9-8-22(21)20(25)11-14-4-3-5-16(24)10-14/h3-7,10,12,19,21,23-24H,8-9,11,13H2,1-2H3/t19-,21-/m1/s1
InChIKeyRWNOIUFQBIMFAA-TZIWHRDSSA-N
MW387.43 g/mol
LogP1.91
Rot. Bonds6

About 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 134699130) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID134699130
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cc2cccc(O)c2)cc1OC
InChIInChI=1S/C21H25NO6/c1-26-17-7-6-15(12-18(17)27-2)21-19(13-23)28-9-8-22(21)20(25)11-14-4-3-5-16(24)10-14/h3-7,10,12,19,21,23-24H,8-9,11,13H2,1-2H3/t19-,21-/m1/s1
InChIKeyRWNOIUFQBIMFAA-TZIWHRDSSA-N
XLogP1.91
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 134711992
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 134701989
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 134708050
1-[2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 155915858
1-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 155493256
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 134708816
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone (CID 134699130) is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cc2cccc(O)c2)cc1OC.
What is the InChIKey of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is RWNOIUFQBIMFAA-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H25NO6/c1-26-17-7-6-15(12-18(17)27-2)21-19(13-23)28-9-8-22(21)20(25)11-14-4-3-5-16(24)10-14/h3-7,10,12,19,21,23-24H,8-9,11,13H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone?
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 387.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 134699130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).