methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate

C15H16O5 — CID 102113273

IUPACmethyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
SMILESCOC(=O)C12C(=O)c3ccccc3OC1CC2(C)OC
InChIInChI=1S/C15H16O5/c1-14(19-3)8-11-15(14,13(17)18-2)12(16)9-6-4-5-7-10(9)20-11/h4-7,11H,8H2,1-3H3
InChIKeyFOPAOJUZNRQQNS-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.60
Rot. Bonds2

About methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate

methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate (PubChem CID 102113273) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
PubChem CID102113273
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
SMILESCOC(=O)C12C(=O)c3ccccc3OC1CC2(C)OC
InChIInChI=1S/C15H16O5/c1-14(19-3)8-11-15(14,13(17)18-2)12(16)9-6-4-5-7-10(9)20-11/h4-7,11H,8H2,1-3H3
InChIKeyFOPAOJUZNRQQNS-UHFFFAOYSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
CID 11076676
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate
CID 171780577
2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
CID 68674193
3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione
CID 10489622
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835

Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate?
The IUPAC name of methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate (CID 102113273) is methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate.
What is the SMILES notation for methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate?
The canonical SMILES for methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate is COC(=O)C12C(=O)c3ccccc3OC1CC2(C)OC.
What is the InChIKey of methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate?
The InChIKey is FOPAOJUZNRQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-14(19-3)8-11-15(14,13(17)18-2)12(16)9-6-4-5-7-10(9)20-11/h4-7,11H,8H2,1-3H3.
What are the key properties of methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate?
methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate is sourced from PubChem (CID 102113273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).