methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate

C14H18O6 — CID 10826731

IUPACmethyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(COC2CCCCO2)cc(=O)oc1C
InChIInChI=1S/C14H18O6/c1-9-13(14(16)17-2)10(7-11(15)20-9)8-19-12-5-3-4-6-18-12/h7,12H,3-6,8H2,1-2H3
InChIKeyNWJXSXVQROUEOB-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate

methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate (PubChem CID 10826731) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
PubChem CID10826731
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(COC2CCCCO2)cc(=O)oc1C
InChIInChI=1S/C14H18O6/c1-9-13(14(16)17-2)10(7-11(15)20-9)8-19-12-5-3-4-6-18-12/h7,12H,3-6,8H2,1-2H3
InChIKeyNWJXSXVQROUEOB-UHFFFAOYSA-N
XLogP1.78
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-ethyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10732689
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
Methyl 3-methyl-6-(tetrahydro-2H-pyran-2-yloxy)-2,4-hexadienoate
CID 6477579
2-ethoxy-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 21792862
1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 139698192
Methyl 5-methoxy-3,5-bis(3-methylbut-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
CID 141468283
oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate
CID 144680750
Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 393293
methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5785800
6-Methyl-4-[3-(oxan-2-yloxy)prop-1-ynyl]pyran-2-one
CID 11207384
Ethyl 2-ethenyl-5-[3-(oxan-2-yloxy)propyl]-2,3-dihydrofuran-4-carboxylate
CID 11536878
methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate
CID 15851876

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate (CID 10826731) is methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate is COC(=O)c1c(COC2CCCCO2)cc(=O)oc1C.
What is the InChIKey of methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate?
The InChIKey is NWJXSXVQROUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-9-13(14(16)17-2)10(7-11(15)20-9)8-19-12-5-3-4-6-18-12/h7,12H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate?
methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate is sourced from PubChem (CID 10826731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).