(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]

C9H8Br2O3 — CID 15544213

IUPAC(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]
SMILESBrC1=C(Br)C2(OCCO2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H8Br2O3/c10-7-5-1-2-6(14-5)9(8(7)11)12-3-4-13-9/h1-2,5-6H,3-4H2/t5-,6+/m1/s1
InChIKeyOFLLSVSSMGPVPE-RITPCOANSA-N
MW323.97 g/mol
LogP2.07
Rot. Bonds

About (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]

(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene] (PubChem CID 15544213) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene].

Molecular Properties

Compound Name(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]
PubChem CID15544213
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]
SMILESBrC1=C(Br)C2(OCCO2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H8Br2O3/c10-7-5-1-2-6(14-5)9(8(7)11)12-3-4-13-9/h1-2,5-6H,3-4H2/t5-,6+/m1/s1
InChIKeyOFLLSVSSMGPVPE-RITPCOANSA-N
XLogP2.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11806497
(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]
CID 11054298
(1'R,5'S)-2',3'-dibromo-1',5'-dimethylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]
CID 11279589
rac-(3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole
CID 121233012
4-Bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14756300
(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14756301
(4R,5R)-4,5-bis[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 58713760
1,6-anhydro-3-bromo-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose ethylene acetal
CID 86748385
(4R,5R)-4,5-bis(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 91403054
(6Z,8R,14R,15Z)-8,14-dibromo-1,4,10,13-tetraoxadispiro[4.3.49.35]hexadeca-6,15-diene
CID 10022753
(3aS,7aS)-4-bromo-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
CID 10489956
(1R,5S,7S)-7-ethenyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-2-ene
CID 11829647

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]?
The IUPAC name of (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene] (CID 15544213) is (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene].
What is the SMILES notation for (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]?
The canonical SMILES for (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene] is BrC1=C(Br)C2(OCCO2)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]?
The InChIKey is OFLLSVSSMGPVPE-RITPCOANSA-N. The full InChI is InChI=1S/C9H8Br2O3/c10-7-5-1-2-6(14-5)9(8(7)11)12-3-4-13-9/h1-2,5-6H,3-4H2/t5-,6+/m1/s1.
What are the key properties of (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene]?
(1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene] has a molecular weight of 323.97 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-2',3'-dibromospiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]octa-2,6-diene] is sourced from PubChem (CID 15544213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).