(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione

C16H20O4 — CID 723175

IUPAC(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCOc1ccc([C@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIInChI=1S/C16H20O4/c1-15(2)12(10-6-8-11(19-5)9-7-10)20-14(18)16(3,4)13(15)17/h6-9,12H,1-5H3/t12-/m1/s1
InChIKeyXMQYILMZPLHINK-GFCCVEGCSA-N
MW276.33 g/mol
LogP2.91
Rot. Bonds2

About (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione

(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 723175) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID723175
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCOc1ccc([C@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIInChI=1S/C16H20O4/c1-15(2)12(10-6-8-11(19-5)9-7-10)20-14(18)16(3,4)13(15)17/h6-9,12H,1-5H3/t12-/m1/s1
InChIKeyXMQYILMZPLHINK-GFCCVEGCSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 706505
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
5-(4-methoxyphenyl)-3,3-dimethylfuran-2-one
CID 71442207
5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one
CID 68896024
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
CID 70512552
(5S)-5-(4-methoxyphenyl)oxolan-2-one
CID 12862881
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 723175) is (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione is COc1ccc([C@H]2OC(=O)C(C)(C)C(=O)C2(C)C)cc1.
What is the InChIKey of (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is XMQYILMZPLHINK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(2)12(10-6-8-11(19-5)9-7-10)20-14(18)16(3,4)13(15)17/h6-9,12H,1-5H3/t12-/m1/s1.
What are the key properties of (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 276.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 723175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).