methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate

C12H16O5 — CID 162867258

IUPACmethyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)C2COC(=O)CC12
InChIInChI=1S/C12H16O5/c1-6-9-5-16-10(13)4-8(9)11(7(2)17-6)12(14)15-3/h6,8-9H,4-5H2,1-3H3
InChIKeyBUZCIAFJGKSFNX-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.03
Rot. Bonds1

About methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate

methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate (PubChem CID 162867258) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate
PubChem CID162867258
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)C2COC(=O)CC12
InChIInChI=1S/C12H16O5/c1-6-9-5-16-10(13)4-8(9)11(7(2)17-6)12(14)15-3/h6,8-9H,4-5H2,1-3H3
InChIKeyBUZCIAFJGKSFNX-UHFFFAOYSA-N
XLogP1.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 11159928
methyl 6-oxo-2,5,11-trioxatricyclo[6.3.1.04,12]dodec-9-ene-9-carboxylate
CID 163011309
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 12647646
dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
CID 54690705
methyl (2R,3S)-2-ethoxy-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
CID 10536022
methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate
CID 12581471
dimethyl 5-methyl-2,3-dihydrofuran-2,4-dicarboxylate
CID 15310424
methyl (1S,2S,6S,7S)-1,11-dimethyl-4,8-dioxo-3,9-dioxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
CID 101067757
methyl 2-methyl-4-oxofuran-3-carboxylate
CID 91619935
(4S)-4-acetyloxolan-2-one
CID 54075374

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate (CID 162867258) is methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate is COC(=O)C1=C(C)OC(C)C2COC(=O)CC12.
What is the InChIKey of methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate?
The InChIKey is BUZCIAFJGKSFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-9-5-16-10(13)4-8(9)11(7(2)17-6)12(14)15-3/h6,8-9H,4-5H2,1-3H3.
What are the key properties of methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate?
methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate is sourced from PubChem (CID 162867258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).