(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one

C13H18O4 — CID 102019504

IUPAC(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
SMILESCOc1cccc(OC)c1C(=O)[C@@H](C)[C@H](C)O
InChIInChI=1S/C13H18O4/c1-8(9(2)14)13(15)12-10(16-3)6-5-7-11(12)17-4/h5-9,14H,1-4H3/t8-,9-/m0/s1
InChIKeyYTUJRMSZNYZXEG-IUCAKERBSA-N
MW238.28 g/mol
LogP1.90
Rot. Bonds5

About (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one

(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one (PubChem CID 102019504) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
PubChem CID102019504
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
SMILESCOc1cccc(OC)c1C(=O)[C@@H](C)[C@H](C)O
InChIInChI=1S/C13H18O4/c1-8(9(2)14)13(15)12-10(16-3)6-5-7-11(12)17-4/h5-9,14H,1-4H3/t8-,9-/m0/s1
InChIKeyYTUJRMSZNYZXEG-IUCAKERBSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
N-(2-hydroxypropyl)-2,6-dimethoxybenzamide
CID 43501194
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
hydroxy-tris(2-methoxyphenyl)phosphanium
CID 87283102
2-amino-1-(2-bromo-6-methoxyphenyl)propan-1-one
CID 84709286
2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
CID 55098642
(2,6-dimethoxybenzoyl)-(2-methylpropyl)-oxophosphanium
CID 141294397
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one?
The IUPAC name of (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one (CID 102019504) is (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one.
What is the SMILES notation for (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one?
The canonical SMILES for (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one is COc1cccc(OC)c1C(=O)[C@@H](C)[C@H](C)O.
What is the InChIKey of (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one?
The InChIKey is YTUJRMSZNYZXEG-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(9(2)14)13(15)12-10(16-3)6-5-7-11(12)17-4/h5-9,14H,1-4H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one?
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one is sourced from PubChem (CID 102019504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).