1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde

C10H8O4 — CID 25147622

IUPAC1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde
SMILESCC1OC(=O)C(C=O)=C2C=COC=C21
InChIInChI=1S/C10H8O4/c1-6-9-5-13-3-2-7(9)8(4-11)10(12)14-6/h2-6H,1H3
InChIKeySTZFTMXKJRIOSV-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.86
Rot. Bonds1

About 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde

1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde (PubChem CID 25147622) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde
PubChem CID25147622
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde
SMILESCC1OC(=O)C(C=O)=C2C=COC=C21
InChIInChI=1S/C10H8O4/c1-6-9-5-13-3-2-7(9)8(4-11)10(12)14-6/h2-6H,1H3
InChIKeySTZFTMXKJRIOSV-UHFFFAOYSA-N
XLogP0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde?
The IUPAC name of 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde (CID 25147622) is 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde.
What is the SMILES notation for 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde?
The canonical SMILES for 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde is CC1OC(=O)C(C=O)=C2C=COC=C21.
What is the InChIKey of 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde?
The InChIKey is STZFTMXKJRIOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-6-9-5-13-3-2-7(9)8(4-11)10(12)14-6/h2-6H,1H3.
What are the key properties of 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde?
1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde has a molecular weight of 192.17 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde is sourced from PubChem (CID 25147622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).