(1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one

C17H26O2 — CID 11991420

IUPAC(1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one
SMILESCc1cc(C)c([C@@H](O)[C@@H](C)C(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C17H26O2/c1-10-8-11(2)14(12(3)9-10)15(18)13(4)16(19)17(5,6)7/h8-9,13,15,18H,1-7H3/t13-,15+/m1/s1
InChIKeyOSTDGBFKRNVGOB-HIFRSBDPSA-N
MW262.39 g/mol
LogP3.90
Rot. Bonds3

About (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one

(1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one (PubChem CID 11991420) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one
PubChem CID11991420
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one
SMILESCc1cc(C)c([C@@H](O)[C@@H](C)C(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C17H26O2/c1-10-8-11(2)14(12(3)9-10)15(18)13(4)16(19)17(5,6)7/h8-9,13,15,18H,1-7H3/t13-,15+/m1/s1
InChIKeyOSTDGBFKRNVGOB-HIFRSBDPSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
3-amino-2-methyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116938024
1,2-bis(2,4,6-trimethylphenyl)propan-1-one
CID 14636852
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
bis(2,4,6-trimethylphenyl)methyl-trihydroxyphosphanium
CID 70632558
CID 56621266
CID 56621266
2-[tert-butyl-[1-(2,4,6-trimethylphenyl)ethyl]amino]acetic acid
CID 79268794
tert-butyl N-[4-amino-1-hydroxy-1-(2,4,6-trimethylphenyl)butan-2-yl]carbamate
CID 83928221
2-(propylamino)-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 82314916
1-(4-tert-butyl-2,6-dimethylphenyl)-2-(methylamino)propan-1-ol
CID 82297228
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-1-ol
CID 82303464

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one?
The IUPAC name of (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one (CID 11991420) is (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one.
What is the SMILES notation for (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one?
The canonical SMILES for (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one is Cc1cc(C)c([C@@H](O)[C@@H](C)C(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one?
The InChIKey is OSTDGBFKRNVGOB-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26O2/c1-10-8-11(2)14(12(3)9-10)15(18)13(4)16(19)17(5,6)7/h8-9,13,15,18H,1-7H3/t13-,15+/m1/s1.
What are the key properties of (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one?
(1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one has a molecular weight of 262.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-hydroxy-2,4,4-trimethyl-1-(2,4,6-trimethylphenyl)pentan-3-one is sourced from PubChem (CID 11991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).