1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone

C16H23NO4 — CID 164959426

IUPAC1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
SMILESCOc1cc(C)c(C2CCN(C)C[C@H]2O)c(O)c1C(C)=O
InChIInChI=1S/C16H23NO4/c1-9-7-13(21-4)15(10(2)18)16(20)14(9)11-5-6-17(3)8-12(11)19/h7,11-12,19-20H,5-6,8H2,1-4H3/t11?,12-/m1/s1
InChIKeyVWXGCKHVQWUMRK-PIJUOVFKSA-N
MW293.36 g/mol
LogP1.69
Rot. Bonds3

About 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone

1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone (PubChem CID 164959426) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
PubChem CID164959426
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
SMILESCOc1cc(C)c(C2CCN(C)C[C@H]2O)c(O)c1C(C)=O
InChIInChI=1S/C16H23NO4/c1-9-7-13(21-4)15(10(2)18)16(20)14(9)11-5-6-17(3)8-12(11)19/h7,11-12,19-20H,5-6,8H2,1-4H3/t11?,12-/m1/s1
InChIKeyVWXGCKHVQWUMRK-PIJUOVFKSA-N
XLogP1.69
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
CID 148573605
1-[5-cyclopropyl-2-hydroxy-3-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxyphenyl]ethanone
CID 153379569
1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
CID 144686827
(3S)-4-(2,4-dimethoxy-6-methylphenyl)-1-methylpiperidin-3-ol
CID 164959425
1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
CID 87404895
8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one
CID 10594085
methyl 2-[(2R,3S)-3-(3-acetyl-2,4,6-trimethoxyphenyl)-1-methylpyrrolidin-2-yl]acetate
CID 175783980
2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
CID 137375467
1-(2-hydroxy-4,6-dimethoxy-3-methylsulfanylphenyl)ethanone
CID 121223856
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 163317201
6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
CID 144551765
[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
CID 155615897

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone (CID 164959426) is 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone is COc1cc(C)c(C2CCN(C)C[C@H]2O)c(O)c1C(C)=O.
What is the InChIKey of 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone?
The InChIKey is VWXGCKHVQWUMRK-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-9-7-13(21-4)15(10(2)18)16(20)14(9)11-5-6-17(3)8-12(11)19/h7,11-12,19-20H,5-6,8H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone?
1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone has a molecular weight of 293.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone is sourced from PubChem (CID 164959426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).