methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate

C9H8O6 — CID 139457785

IUPACmethyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOC(=O)C1C(C=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C9H8O6/c1-14-7(11)4-3(2-10)5-6(4)9(13)15-8(5)12/h2-6H,1H3
InChIKeySCTDDTVSEDGJIW-UHFFFAOYSA-N
MW212.16 g/mol
LogP-1.08
Rot. Bonds2

About methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate

methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 139457785) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID139457785
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namemethyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOC(=O)C1C(C=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C9H8O6/c1-14-7(11)4-3(2-10)5-6(4)9(13)15-8(5)12/h2-6H,1H3
InChIKeySCTDDTVSEDGJIW-UHFFFAOYSA-N
XLogP-1.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate (CID 139457785) is methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate is COC(=O)C1C(C=O)C2C(=O)OC(=O)C12.
What is the InChIKey of methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is SCTDDTVSEDGJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-14-7(11)4-3(2-10)5-6(4)9(13)15-8(5)12/h2-6H,1H3.
What are the key properties of methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 212.16 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-formyl-2,4-dioxo-3-oxabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 139457785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).