methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate

C15H15BrO4 — CID 171641039

IUPACmethyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate
SMILESCOC(=O)C1COC2(CCc3ccc(Br)cc32)CC1=O
InChIInChI=1S/C15H15BrO4/c1-19-14(18)11-8-20-15(7-13(11)17)5-4-9-2-3-10(16)6-12(9)15/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyDMGSVCCQPXAWHY-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.37
Rot. Bonds1

About methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate

methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate (PubChem CID 171641039) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate
PubChem CID171641039
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Namemethyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate
SMILESCOC(=O)C1COC2(CCc3ccc(Br)cc32)CC1=O
InChIInChI=1S/C15H15BrO4/c1-19-14(18)11-8-20-15(7-13(11)17)5-4-9-2-3-10(16)6-12(9)15/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyDMGSVCCQPXAWHY-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate?
The IUPAC name of methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate (CID 171641039) is methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate.
What is the SMILES notation for methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate?
The canonical SMILES for methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate is COC(=O)C1COC2(CCc3ccc(Br)cc32)CC1=O.
What is the InChIKey of methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate?
The InChIKey is DMGSVCCQPXAWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-19-14(18)11-8-20-15(7-13(11)17)5-4-9-2-3-10(16)6-12(9)15/h2-3,6,11H,4-5,7-8H2,1H3.
What are the key properties of methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate?
methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate is sourced from PubChem (CID 171641039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).