(1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]

C8H9BrO4 — CID 86748385

IUPAC(1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
SMILESBrC1=C[C@H]2CO[C@H](O2)C12OCCO2
InChIInChI=1S/C8H9BrO4/c9-6-3-5-4-10-7(13-5)8(6)11-1-2-12-8/h3,5,7H,1-2,4H2/t5-,7+/m0/s1
InChIKeyJLGSPPVUOOLHSA-CAHLUQPWSA-N
MW249.06 g/mol
LogP0.76
Rot. Bonds

About (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]

(1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] (PubChem CID 86748385) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene].

Molecular Properties

Compound Name(1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
PubChem CID86748385
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Name(1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
SMILESBrC1=C[C@H]2CO[C@H](O2)C12OCCO2
InChIInChI=1S/C8H9BrO4/c9-6-3-5-4-10-7(13-5)8(6)11-1-2-12-8/h3,5,7H,1-2,4H2/t5-,7+/m0/s1
InChIKeyJLGSPPVUOOLHSA-CAHLUQPWSA-N
XLogP0.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]
CID 15544213
[(1S,4S,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
CID 15939235
(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
CID 139662914
[(1S,4R,5R)-3-bromo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
CID 21599307
(1'S,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
CID 172882914

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
The IUPAC name of (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] (CID 86748385) is (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene].
What is the SMILES notation for (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
The canonical SMILES for (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] is BrC1=C[C@H]2CO[C@H](O2)C12OCCO2.
What is the InChIKey of (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
The InChIKey is JLGSPPVUOOLHSA-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H9BrO4/c9-6-3-5-4-10-7(13-5)8(6)11-1-2-12-8/h3,5,7H,1-2,4H2/t5-,7+/m0/s1.
What are the key properties of (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
(1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] has a molecular weight of 249.06 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-3'-bromospiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] is sourced from PubChem (CID 86748385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).