(1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C8H6Br2O2 — CID 134996324

IUPAC(1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC[C@@]12C=C[C@@H](O1)C(Br)=C(Br)C2=O
InChIInChI=1S/C8H6Br2O2/c1-8-3-2-4(12-8)5(9)6(10)7(8)11/h2-4H,1H3/t4-,8+/m1/s1
InChIKeyGKQZKLTVJZYPQN-VHWMUFPASA-N
MW293.94 g/mol
LogP2.28
Rot. Bonds

About (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

(1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 134996324) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID134996324
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Name(1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC[C@@]12C=C[C@@H](O1)C(Br)=C(Br)C2=O
InChIInChI=1S/C8H6Br2O2/c1-8-3-2-4(12-8)5(9)6(10)7(8)11/h2-4H,1H3/t4-,8+/m1/s1
InChIKeyGKQZKLTVJZYPQN-VHWMUFPASA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 134996324) is (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is C[C@@]12C=C[C@@H](O1)C(Br)=C(Br)C2=O.
What is the InChIKey of (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is GKQZKLTVJZYPQN-VHWMUFPASA-N. The full InChI is InChI=1S/C8H6Br2O2/c1-8-3-2-4(12-8)5(9)6(10)7(8)11/h2-4H,1H3/t4-,8+/m1/s1.
What are the key properties of (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
(1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 293.94 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,4-dibromo-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 134996324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).