(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one

C14H20O2 — CID 101235346

IUPAC(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one
SMILESCCC[C@@H](C(C)=O)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C14H20O2/c1-4-5-13(11(3)15)14(16)12-8-6-10(2)7-9-12/h6-9,13-14,16H,4-5H2,1-3H3/t13-,14+/m0/s1
InChIKeyVSTHXRSOWXHKFZ-UONOGXRCSA-N
MW220.31 g/mol
LogP3.03
Rot. Bonds5

About (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one

(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one (PubChem CID 101235346) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one.

Molecular Properties

Compound Name(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one
PubChem CID101235346
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one
SMILESCCC[C@@H](C(C)=O)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C14H20O2/c1-4-5-13(11(3)15)14(16)12-8-6-10(2)7-9-12/h6-9,13-14,16H,4-5H2,1-3H3/t13-,14+/m0/s1
InChIKeyVSTHXRSOWXHKFZ-UONOGXRCSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
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2-ethoxy-1-(4-methylphenyl)pentan-1-ol
CID 116711377
2-(4-methylphenyl)pentanamide
CID 91135302
(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
CID 177426345
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520
3-(4-methylphenyl)hexanoic acid
CID 23456891
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
(2R)-2-amino-N-[1-(4-methylphenyl)ethyl]pentanamide
CID 103794630
1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-ol;hydrochloride
CID 11529303
2,3-dihydroxy-3-(4-methylphenyl)propanamide
CID 171867589

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one?
The IUPAC name of (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one (CID 101235346) is (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one.
What is the SMILES notation for (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one?
The canonical SMILES for (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one is CCC[C@@H](C(C)=O)[C@H](O)c1ccc(C)cc1.
What is the InChIKey of (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one?
The InChIKey is VSTHXRSOWXHKFZ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-5-13(11(3)15)14(16)12-8-6-10(2)7-9-12/h6-9,13-14,16H,4-5H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one?
(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one is sourced from PubChem (CID 101235346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).