(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C7H7BrO3 — CID 139662913

IUPAC(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=C(Br)C(=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H7BrO3/c1-3-4-2-10-7(11-4)6(9)5(3)8/h4,7H,2H2,1H3/t4-,7-/m1/s1
InChIKeyCXBPRLDIFAEPPV-CLZZGJSISA-N
MW219.03 g/mol
LogP0.98
Rot. Bonds

About (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 139662913) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID139662913
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=C(Br)C(=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H7BrO3/c1-3-4-2-10-7(11-4)6(9)5(3)8/h4,7H,2H2,1H3/t4-,7-/m1/s1
InChIKeyCXBPRLDIFAEPPV-CLZZGJSISA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-anhydro-3-bromo-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 11458381
(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 101096415
(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 139662915
(1R,5S)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 101666876

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 139662913) is (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is CC1=C(Br)C(=O)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is CXBPRLDIFAEPPV-CLZZGJSISA-N. The full InChI is InChI=1S/C7H7BrO3/c1-3-4-2-10-7(11-4)6(9)5(3)8/h4,7H,2H2,1H3/t4-,7-/m1/s1.
What are the key properties of (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 219.03 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 139662913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).