(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one

C15H22O3 — CID 13299699

IUPAC(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one
SMILESCOc1ccc([C@H](O)[C@@H](C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22O3/c1-10(14(17)15(2,3)4)13(16)11-6-8-12(18-5)9-7-11/h6-10,13,16H,1-5H3/t10-,13-/m1/s1
InChIKeySGXXFNHJBRGVQR-ZWNOBZJWSA-N
MW250.34 g/mol
LogP2.98
Rot. Bonds4

About (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one

(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one (PubChem CID 13299699) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one.

Molecular Properties

Compound Name(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one
PubChem CID13299699
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one
SMILESCOc1ccc([C@H](O)[C@@H](C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22O3/c1-10(14(17)15(2,3)4)13(16)11-6-8-12(18-5)9-7-11/h6-10,13,16H,1-5H3/t10-,13-/m1/s1
InChIKeySGXXFNHJBRGVQR-ZWNOBZJWSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione
CID 102390366
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
(2R,3R)-N-(4-ethylphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanamide
CID 96538151
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
(2S,3R)-N-cyclopentyl-3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanamide
CID 96538154
(2R,3S,4S)-4-hydroxy-4-(4-methoxyphenyl)-2,3-dimethyl-N,N-di(propan-2-yl)butanamide
CID 15248153
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one?
The IUPAC name of (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one (CID 13299699) is (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one.
What is the SMILES notation for (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one?
The canonical SMILES for (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one is COc1ccc([C@H](O)[C@@H](C)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one?
The InChIKey is SGXXFNHJBRGVQR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(14(17)15(2,3)4)13(16)11-6-8-12(18-5)9-7-11/h6-10,13,16H,1-5H3/t10-,13-/m1/s1.
What are the key properties of (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one?
(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one is sourced from PubChem (CID 13299699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).