(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one

C13H16O4 — CID 124578802

IUPAC(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
SMILESCOC(OC)[C@@]1(C)CC(=O)c2ccccc2O1
InChIInChI=1S/C13H16O4/c1-13(12(15-2)16-3)8-10(14)9-6-4-5-7-11(9)17-13/h4-7,12H,8H2,1-3H3/t13-/m1/s1
InChIKeyACKIZJHRBQFYQG-CYBMUJFWSA-N
MW236.27 g/mol
LogP2.03
Rot. Bonds3

About (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one

(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one (PubChem CID 124578802) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
PubChem CID124578802
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
SMILESCOC(OC)[C@@]1(C)CC(=O)c2ccccc2O1
InChIInChI=1S/C13H16O4/c1-13(12(15-2)16-3)8-10(14)9-6-4-5-7-11(9)17-13/h4-7,12H,8H2,1-3H3/t13-/m1/s1
InChIKeyACKIZJHRBQFYQG-CYBMUJFWSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
1'-methylspiro[3H-chromene-2,4'-piperidin-1-ium]-4-one
CID 7219629
2-(cyclobutylmethyl)-2-methyl-3H-chromen-4-one
CID 114671506
2',2'-dimethylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114671404
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane
CID 91153281
1'-propan-2-ylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 114671516
2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one
CID 18723438
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
methyl (2R)-2-[2-(4-chlorophenyl)ethynyl]-4-oxo-3H-chromene-2-carboxylate
CID 162778595

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one?
The IUPAC name of (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one (CID 124578802) is (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one.
What is the SMILES notation for (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one?
The canonical SMILES for (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one is COC(OC)[C@@]1(C)CC(=O)c2ccccc2O1.
What is the InChIKey of (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one?
The InChIKey is ACKIZJHRBQFYQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(12(15-2)16-3)8-10(14)9-6-4-5-7-11(9)17-13/h4-7,12H,8H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one?
(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one has a molecular weight of 236.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 124578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).