dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate

C15H16O10 — CID 15420875

IUPACdimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(COC(C)=O)oc(COC(C)=O)c(C(=O)OC)c1=O
InChIInChI=1S/C15H16O10/c1-7(16)23-5-9-11(14(19)21-3)13(18)12(15(20)22-4)10(25-9)6-24-8(2)17/h5-6H2,1-4H3
InChIKeyRXHIHBYHROKPTK-UHFFFAOYSA-N
MW356.28 g/mol
LogP0.34
Rot. Bonds6

About dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate

dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate (PubChem CID 15420875) has the molecular formula C15H16O10 and a molecular weight of 356.28 g/mol. Its IUPAC name is dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate
PubChem CID15420875
Molecular FormulaC15H16O10
Molecular Weight356.28 g/mol
Exact Mass356.07
IUPAC Namedimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(COC(C)=O)oc(COC(C)=O)c(C(=O)OC)c1=O
InChIInChI=1S/C15H16O10/c1-7(16)23-5-9-11(14(19)21-3)13(18)12(15(20)22-4)10(25-9)6-24-8(2)17/h5-6H2,1-4H3
InChIKeyRXHIHBYHROKPTK-UHFFFAOYSA-N
XLogP0.34
TPSA135.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
2,6-Trifluoromethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129707036
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
CID 14373428
dimethyl 4-oxo-2-(trifluoromethyl)-6-(isopropyl)-4-H-pyran-3,5-dicarboxylate
CID 14373431
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
2,6-Bis(bromomethyl)-3,5-di(methoxycarbonyl)-4h-pyran-4-one
CID 15420871
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate (CID 15420875) is dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate is COC(=O)c1c(COC(C)=O)oc(COC(C)=O)c(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate?
The InChIKey is RXHIHBYHROKPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O10/c1-7(16)23-5-9-11(14(19)21-3)13(18)12(15(20)22-4)10(25-9)6-24-8(2)17/h5-6H2,1-4H3.
What are the key properties of dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate?
dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate has a molecular weight of 356.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate is sourced from PubChem (CID 15420875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).