methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate

C14H18O5 — CID 85357555

IUPACmethyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
SMILESCOC(=O)C12CC(C)=CC(CC3(C1)OCCO3)C2=O
InChIInChI=1S/C14H18O5/c1-9-5-10-7-14(18-3-4-19-14)8-13(6-9,11(10)15)12(16)17-2/h5,10H,3-4,6-8H2,1-2H3
InChIKeyDPBPQBZTVWBLPU-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.22
Rot. Bonds1

About methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate

methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate (PubChem CID 85357555) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
PubChem CID85357555
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
SMILESCOC(=O)C12CC(C)=CC(CC3(C1)OCCO3)C2=O
InChIInChI=1S/C14H18O5/c1-9-5-10-7-14(18-3-4-19-14)8-13(6-9,11(10)15)12(16)17-2/h5,10H,3-4,6-8H2,1-2H3
InChIKeyDPBPQBZTVWBLPU-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate with MolForge

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Related Compounds

methyl 8',8'-dimethyl-7'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6-tetrahydronaphthalene]-4'a-carboxylate
CID 23631609
methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
CID 12036758
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
methyl (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
CID 10827186
methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
CID 102280153
dimethyl (7S,9S)-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
CID 124565082
dimethyl (7S,9R)-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
CID 124565083
dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate
CID 121003810
methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59030563
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325
dimethyl 7-[2-(3,5-difluoroanilino)ethyl]-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
CID 67108562
methyl (1S,9R)-11-methyl-13-oxo-5-propan-2-yloxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 102455316

Frequently Asked Questions

What is the IUPAC name of methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
The IUPAC name of methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate (CID 85357555) is methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate.
What is the SMILES notation for methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
The canonical SMILES for methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate is COC(=O)C12CC(C)=CC(CC3(C1)OCCO3)C2=O.
What is the InChIKey of methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
The InChIKey is DPBPQBZTVWBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-5-10-7-14(18-3-4-19-14)8-13(6-9,11(10)15)12(16)17-2/h5,10H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate is sourced from PubChem (CID 85357555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).