(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one

C12H16O3 — CID 129403910

IUPAC(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc([C@H](O)[C@@H](C)C(C)=O)cc1
InChIInChI=1S/C12H16O3/c1-8(9(2)13)12(14)10-4-6-11(15-3)7-5-10/h4-8,12,14H,1-3H3/t8-,12+/m0/s1
InChIKeyKTQFTSACOFPESA-QPUJVOFHSA-N
MW208.26 g/mol
LogP1.95
Rot. Bonds4

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

(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one (PubChem CID 129403910) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
PubChem CID129403910
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc([C@H](O)[C@@H](C)C(C)=O)cc1
InChIInChI=1S/C12H16O3/c1-8(9(2)13)12(14)10-4-6-11(15-3)7-5-10/h4-8,12,14H,1-3H3/t8-,12+/m0/s1
InChIKeyKTQFTSACOFPESA-QPUJVOFHSA-N
XLogP1.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one
CID 13299699
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
(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
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
(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
(2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563622

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one?
The IUPAC name of (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one (CID 129403910) is (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one is COc1ccc([C@H](O)[C@@H](C)C(C)=O)cc1.
What is the InChIKey of (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one?
The InChIKey is KTQFTSACOFPESA-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(9(2)13)12(14)10-4-6-11(15-3)7-5-10/h4-8,12,14H,1-3H3/t8-,12+/m0/s1.
What are the key properties of (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one?
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 129403910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).