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

C6H5BrO3 — CID 101096415

IUPAC(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(Br)=CC2CO[C@@H]1O2
InChIInChI=1S/C6H5BrO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3?,6-/m1/s1
InChIKeyNNMLLZVMSJKNIZ-PUOGSPQQSA-N
MW205.01 g/mol
LogP0.59
Rot. Bonds

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

(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 101096415) has the molecular formula C6H5BrO3 and a molecular weight of 205.01 g/mol. Its IUPAC name is (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID101096415
Molecular FormulaC6H5BrO3
Molecular Weight205.01 g/mol
Exact Mass203.94
IUPAC Name(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(Br)=CC2CO[C@@H]1O2
InChIInChI=1S/C6H5BrO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3?,6-/m1/s1
InChIKeyNNMLLZVMSJKNIZ-PUOGSPQQSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 101096415) is (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is O=C1C(Br)=CC2CO[C@@H]1O2.
What is the InChIKey of (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is NNMLLZVMSJKNIZ-PUOGSPQQSA-N. The full InChI is InChI=1S/C6H5BrO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3?,6-/m1/s1.
What are the key properties of (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 205.01 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 101096415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).