methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate

C12H9BrO4 — CID 98468946

IUPACmethyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]1C(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C12H9BrO4/c1-16-11(15)12-5-8(12)10(14)7-4-6(13)2-3-9(7)17-12/h2-4,8H,5H2,1H3/t8-,12+/m1/s1
InChIKeySOKHQAKXQXESPD-PELKAZGASA-N
MW297.10 g/mol
LogP1.96
Rot. Bonds1

About methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate

methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate (PubChem CID 98468946) has the molecular formula C12H9BrO4 and a molecular weight of 297.10 g/mol. Its IUPAC name is methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
PubChem CID98468946
Molecular FormulaC12H9BrO4
Molecular Weight297.10 g/mol
Exact Mass295.97
IUPAC Namemethyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]1C(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C12H9BrO4/c1-16-11(15)12-5-8(12)10(14)7-4-6(13)2-3-9(7)17-12/h2-4,8H,5H2,1H3/t8-,12+/m1/s1
InChIKeySOKHQAKXQXESPD-PELKAZGASA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The IUPAC name of methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate (CID 98468946) is methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate.
What is the SMILES notation for methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The canonical SMILES for methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate is COC(=O)[C@]12C[C@@H]1C(=O)c1cc(Br)ccc1O2.
What is the InChIKey of methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The InChIKey is SOKHQAKXQXESPD-PELKAZGASA-N. The full InChI is InChI=1S/C12H9BrO4/c1-16-11(15)12-5-8(12)10(14)7-4-6(13)2-3-9(7)17-12/h2-4,8H,5H2,1H3/t8-,12+/m1/s1.
What are the key properties of methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate has a molecular weight of 297.10 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate is sourced from PubChem (CID 98468946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).