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

C6H5BrO3 — CID 11458381

IUPAC(1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(Br)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H5BrO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3-,6+/m0/s1
InChIKeyNNMLLZVMSJKNIZ-BBIVZNJYSA-N
MW205.01 g/mol
LogP0.59
Rot. Bonds

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

(1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 11458381) has the molecular formula C6H5BrO3 and a molecular weight of 205.01 g/mol. Its IUPAC name is (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID11458381
Molecular FormulaC6H5BrO3
Molecular Weight205.01 g/mol
Exact Mass203.94
IUPAC Name(1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(Br)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H5BrO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3-,6+/m0/s1
InChIKeyNNMLLZVMSJKNIZ-BBIVZNJYSA-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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Related Compounds

Levoglucosenone
CID 699486
(1R,5S)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 145961431
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one
CID 566824
4-bromo-2-methoxy-6-methyl-2H-pyran-5-one
CID 325122
GlyTouCan:G99125NH
CID 148030
1,6-Anhydro-3,4-dideoxy-a-d-glycero-hex-3-enopyranose-2-ulose (1s,5r)-6,8-dioxobicyclo[3.2.1]oct-2-en-4-one
CID 699488
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one, 3-iodo-, (1S,5R)-
CID 8027251
4-Bromo-6-methoxy-2h-pyran-3(6h)-one
CID 12894082
1,6-Anhydro-3,4-dideoxy-alpha-d-glycero-hex-3-enopyranos-2-ulose
CID 12898919
(5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 101096415
1,6-Anhydro-3-bromo-2,3-dideoxy-beta-d-glycero-hex-2-enopyranos-4-ulose
CID 129746403
(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 177414980

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 11458381) is (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is O=C1C(Br)=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is NNMLLZVMSJKNIZ-BBIVZNJYSA-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+/m0/s1.
What are the key properties of (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,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 (1S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 11458381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).