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

C9H8Br2O2 — CID 15544212

IUPAC(1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC[C@]12C=C[C@](C)(O1)C(=O)C(Br)=C2Br
InChIInChI=1S/C9H8Br2O2/c1-8-3-4-9(2,13-8)7(12)5(10)6(8)11/h3-4H,1-2H3/t8-,9+/m1/s1
InChIKeyURKMFLHOOLITGN-BDAKNGLRSA-N
MW307.97 g/mol
LogP2.67
Rot. Bonds

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

(1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 15544212) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID15544212
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name(1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC[C@]12C=C[C@](C)(O1)C(=O)C(Br)=C2Br
InChIInChI=1S/C9H8Br2O2/c1-8-3-4-9(2,13-8)7(12)5(10)6(8)11/h3-4H,1-2H3/t8-,9+/m1/s1
InChIKeyURKMFLHOOLITGN-BDAKNGLRSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 52.67
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-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 15544212) is (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is C[C@]12C=C[C@](C)(O1)C(=O)C(Br)=C2Br.
What is the InChIKey of (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is URKMFLHOOLITGN-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H8Br2O2/c1-8-3-4-9(2,13-8)7(12)5(10)6(8)11/h3-4H,1-2H3/t8-,9+/m1/s1.
What are the key properties of (1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
(1S,5R)-3,4-dibromo-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 307.97 g/mol, XLogP of 2.67, 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-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 15544212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).