methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate

C22H22O5 — CID 583272

IUPACmethyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)C(=O)OC(c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C22H22O5/c1-21(2)17(16-12-8-5-9-13-16)27-20(25)22(18(21)23,19(24)26-3)14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3
InChIKeyDTLKBEQRYDAEDI-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate

methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate (PubChem CID 583272) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate
PubChem CID583272
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namemethyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)C(=O)OC(c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C22H22O5/c1-21(2)17(16-12-8-5-9-13-16)27-20(25)22(18(21)23,19(24)26-3)14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3
InChIKeyDTLKBEQRYDAEDI-UHFFFAOYSA-N
XLogP3.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2957109
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191682
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate?
The IUPAC name of methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate (CID 583272) is methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate?
The canonical SMILES for methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate is COC(=O)C1(Cc2ccccc2)C(=O)OC(c2ccccc2)C(C)(C)C1=O.
What is the InChIKey of methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate?
The InChIKey is DTLKBEQRYDAEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-21(2)17(16-12-8-5-9-13-16)27-20(25)22(18(21)23,19(24)26-3)14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3.
What are the key properties of methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate?
methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5,5-dimethyl-2,4-dioxo-6-phenyloxane-3-carboxylate is sourced from PubChem (CID 583272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).