dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate

C14H12O6 — CID 11076676

IUPACdimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2Oc3ccccc3C(=O)C21
InChIInChI=1S/C14H12O6/c1-18-12(16)14(13(17)19-2)9-10(15)7-5-3-4-6-8(7)20-11(9)14/h3-6,9,11H,1-2H3
InChIKeyNHVQJLZIZYGWGR-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.59
Rot. Bonds2

About dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate

dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate (PubChem CID 11076676) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
PubChem CID11076676
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Namedimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2Oc3ccccc3C(=O)C21
InChIInChI=1S/C14H12O6/c1-18-12(16)14(13(17)19-2)9-10(15)7-5-3-4-6-8(7)20-11(9)14/h3-6,9,11H,1-2H3
InChIKeyNHVQJLZIZYGWGR-UHFFFAOYSA-N
XLogP0.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate?
The IUPAC name of dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate (CID 11076676) is dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C2Oc3ccccc3C(=O)C21.
What is the InChIKey of dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate?
The InChIKey is NHVQJLZIZYGWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-18-12(16)14(13(17)19-2)9-10(15)7-5-3-4-6-8(7)20-11(9)14/h3-6,9,11H,1-2H3.
What are the key properties of dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate?
dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate has a molecular weight of 276.24 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate is sourced from PubChem (CID 11076676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).