(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one

C16H24O4 — CID 162884147

IUPAC(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
SMILESCOc1c(C)c(O)cc(C)c1C[C@@H](C)C(=O)C[C@H](C)O
InChIInChI=1S/C16H24O4/c1-9-7-15(19)12(4)16(20-5)13(9)6-10(2)14(18)8-11(3)17/h7,10-11,17,19H,6,8H2,1-5H3/t10-,11+/m1/s1
InChIKeyOQJDVTONDORMQG-MNOVXSKESA-N
MW280.36 g/mol
LogP2.54
Rot. Bonds6

About (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one

(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one (PubChem CID 162884147) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one.

Molecular Properties

Compound Name(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
PubChem CID162884147
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
SMILESCOc1c(C)c(O)cc(C)c1C[C@@H](C)C(=O)C[C@H](C)O
InChIInChI=1S/C16H24O4/c1-9-7-15(19)12(4)16(20-5)13(9)6-10(2)14(18)8-11(3)17/h7,10-11,17,19H,6,8H2,1-5H3/t10-,11+/m1/s1
InChIKeyOQJDVTONDORMQG-MNOVXSKESA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-6-(5-hydroxy-2-methyl-3-oxohexyl)-7-methoxy-2-methylchromen-4-one
CID 139586252
1-(3,4-dimethoxy-2,6-dimethylphenyl)propan-2-ol
CID 117322324
1-(4-methoxy-2,3,6-trimethylphenyl)propan-2-ol
CID 117114494
5-(1-hydroxyethyl)-4-(hydroxymethyl)-3-methoxy-2-methylphenol
CID 170989943
2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid
CID 116930731
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one?
The IUPAC name of (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one (CID 162884147) is (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one.
What is the SMILES notation for (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one?
The canonical SMILES for (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one is COc1c(C)c(O)cc(C)c1C[C@@H](C)C(=O)C[C@H](C)O.
What is the InChIKey of (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one?
The InChIKey is OQJDVTONDORMQG-MNOVXSKESA-N. The full InChI is InChI=1S/C16H24O4/c1-9-7-15(19)12(4)16(20-5)13(9)6-10(2)14(18)8-11(3)17/h7,10-11,17,19H,6,8H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one?
(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one has a molecular weight of 280.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one is sourced from PubChem (CID 162884147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).