methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C9H11BrO4 — CID 142490044

IUPACmethyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@@H]2C[C@@H](OC)[C@H]1O2
InChIInChI=1S/C9H11BrO4/c1-12-5-3-4-7(10)6(8(5)14-4)9(11)13-2/h4-5,8H,3H2,1-2H3/t4-,5+,8+/m0/s1
InChIKeyAKKQAEHMYOIPOG-CPDSJTNBSA-N
MW263.09 g/mol
LogP0.99
Rot. Bonds2

About methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 142490044) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID142490044
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Namemethyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@@H]2C[C@@H](OC)[C@H]1O2
InChIInChI=1S/C9H11BrO4/c1-12-5-3-4-7(10)6(8(5)14-4)9(11)13-2/h4-5,8H,3H2,1-2H3/t4-,5+,8+/m0/s1
InChIKeyAKKQAEHMYOIPOG-CPDSJTNBSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-bromo-6-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490050
methyl (1S,4S,6S)-3-bromo-6-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490118
methyl (1S,4S,6R)-3-bromo-6-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490193
Fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 144961081
methyl (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 148854173
methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 148854174
Dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 15247593
(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10,12-trione
CID 71578700
(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,10-dione
CID 71578701
(2S,6S,8R)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione
CID 71578702
(2S,6S,8S)-8-methyl-3,7,11-trioxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,12-dione
CID 71579068
Methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 118510634

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 142490044) is methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)[C@@H]2C[C@@H](OC)[C@H]1O2.
What is the InChIKey of methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is AKKQAEHMYOIPOG-CPDSJTNBSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-12-5-3-4-7(10)6(8(5)14-4)9(11)13-2/h4-5,8H,3H2,1-2H3/t4-,5+,8+/m0/s1.
What are the key properties of methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 263.09 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142490044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).