(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one

C13H16O3 — CID 15417025

IUPAC(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one
SMILESCOc1ccc([C@H]2CCC(=O)O[C@@H]2C)cc1
InChIInChI=1S/C13H16O3/c1-9-12(7-8-13(14)16-9)10-3-5-11(15-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyQAYMBIFRYFYZGM-SKDRFNHKSA-N
MW220.27 g/mol
LogP2.50
Rot. Bonds2

About (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one

(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one (PubChem CID 15417025) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one.

Molecular Properties

Compound Name(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one
PubChem CID15417025
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one
SMILESCOc1ccc([C@H]2CCC(=O)O[C@@H]2C)cc1
InChIInChI=1S/C13H16O3/c1-9-12(7-8-13(14)16-9)10-3-5-11(15-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyQAYMBIFRYFYZGM-SKDRFNHKSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-(4-methoxyphenyl)oxolan-2-one
CID 12862881
(5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-one
CID 129394807
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
4-(4-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 13427349
(5S)-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]oxolan-2-one
CID 132579136
3-(4-methoxyphenyl)-6-methyloxan-2-one
CID 70805918
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
methyl (2R)-2-hydroxy-2-(4-methoxyphenyl)-2-[(2R)-5-oxooxolan-2-yl]acetate
CID 177408752
1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one?
The IUPAC name of (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one (CID 15417025) is (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one.
What is the SMILES notation for (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one?
The canonical SMILES for (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one is COc1ccc([C@H]2CCC(=O)O[C@@H]2C)cc1.
What is the InChIKey of (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one?
The InChIKey is QAYMBIFRYFYZGM-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-12(7-8-13(14)16-9)10-3-5-11(15-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one?
(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one has a molecular weight of 220.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one is sourced from PubChem (CID 15417025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).