(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one

C15H20O4 — CID 135019943

IUPAC(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one
SMILESCOc1ccc([C@H](O)[C@@H]2CCCCC2=O)c(OC)c1
InChIInChI=1S/C15H20O4/c1-18-10-7-8-12(14(9-10)19-2)15(17)11-5-3-4-6-13(11)16/h7-9,11,15,17H,3-6H2,1-2H3/t11-,15-/m1/s1
InChIKeyYLGGQYOBWOMDHA-IAQYHMDHSA-N
MW264.32 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one

(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one (PubChem CID 135019943) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one
PubChem CID135019943
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one
SMILESCOc1ccc([C@H](O)[C@@H]2CCCCC2=O)c(OC)c1
InChIInChI=1S/C15H20O4/c1-18-10-7-8-12(14(9-10)19-2)15(17)11-5-3-4-6-13(11)16/h7-9,11,15,17H,3-6H2,1-2H3/t11-,15-/m1/s1
InChIKeyYLGGQYOBWOMDHA-IAQYHMDHSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one
CID 102109920
(2,4-dimethoxyphenyl)-piperidin-4-ylmethanol
CID 79024060
2-[(2,5-dimethoxyanilino)-naphthalen-2-ylmethyl]cyclohexan-1-one
CID 23737658
(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol
CID 105096043
3-cyclopentyl-1-(2,4-dimethoxyphenyl)propan-1-ol
CID 61088448
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
2-(cyclopentylamino)-1-(2,4-dimethoxyphenyl)ethanol
CID 112501830
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one (CID 135019943) is (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one is COc1ccc([C@H](O)[C@@H]2CCCCC2=O)c(OC)c1.
What is the InChIKey of (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one?
The InChIKey is YLGGQYOBWOMDHA-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H20O4/c1-18-10-7-8-12(14(9-10)19-2)15(17)11-5-3-4-6-13(11)16/h7-9,11,15,17H,3-6H2,1-2H3/t11-,15-/m1/s1.
What are the key properties of (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one?
(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one has a molecular weight of 264.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one is sourced from PubChem (CID 135019943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).