dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate

C22H23NO7 — CID 122221499

IUPACdimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc3c(c2)OCO3)ON(C)C1c1ccccc1
InChIInChI=1S/C22H23NO7/c1-23-19(14-7-5-4-6-8-14)22(20(24)26-2,21(25)27-3)12-18(30-23)15-9-10-16-17(11-15)29-13-28-16/h4-11,18-19H,12-13H2,1-3H3
InChIKeyMLXQLDICEBOWPL-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.80
Rot. Bonds4

About dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate

dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 122221499) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID122221499
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namedimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc3c(c2)OCO3)ON(C)C1c1ccccc1
InChIInChI=1S/C22H23NO7/c1-23-19(14-7-5-4-6-8-14)22(20(24)26-2,21(25)27-3)12-18(30-23)15-9-10-16-17(11-15)29-13-28-16/h4-11,18-19H,12-13H2,1-3H3
InChIKeyMLXQLDICEBOWPL-UHFFFAOYSA-N
XLogP2.80
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197
dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate
CID 101489912
methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 118440219
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155501846
(7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135894840
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 155508809
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate (CID 122221499) is dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccc3c(c2)OCO3)ON(C)C1c1ccccc1.
What is the InChIKey of dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is MLXQLDICEBOWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-23-19(14-7-5-4-6-8-14)22(20(24)26-2,21(25)27-3)12-18(30-23)15-9-10-16-17(11-15)29-13-28-16/h4-11,18-19H,12-13H2,1-3H3.
What are the key properties of dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 122221499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).