(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]

C10H12Br2O2 — CID 135037744

IUPAC(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]
SMILESBrC1(Br)[C@@H]2[C@H]3CC4(OCCO4)[C@H]3C[C@@H]21
InChIInChI=1S/C10H12Br2O2/c11-10(12)7-3-6-5(8(7)10)4-9(6)13-1-2-14-9/h5-8H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyVHRIRGVPWLWYHA-DKXJUACHSA-N
MW324.01 g/mol
LogP2.50
Rot. Bonds

About (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]

(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane] (PubChem CID 135037744) has the molecular formula C10H12Br2O2 and a molecular weight of 324.01 g/mol. Its IUPAC name is (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane].

Molecular Properties

Compound Name(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]
PubChem CID135037744
Molecular FormulaC10H12Br2O2
Molecular Weight324.01 g/mol
Exact Mass321.92
IUPAC Name(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]
SMILESBrC1(Br)[C@@H]2[C@H]3CC4(OCCO4)[C@H]3C[C@@H]21
InChIInChI=1S/C10H12Br2O2/c11-10(12)7-3-6-5(8(7)10)4-9(6)13-1-2-14-9/h5-8H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyVHRIRGVPWLWYHA-DKXJUACHSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane] with MolForge

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Related Compounds

(1'R,2'S,6'S)-spiro[1,3-dioxolane-2,8'-tricyclo[5.2.1.02,6]decane]
CID 21116154
(1'R,3'R,5'S)-3'-(3-cyclohexyl-1-hydroxyprop-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 70467615
(1'R,2'S,4'R,7'R)-spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
CID 88603451
(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
CID 7057948
methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 125035398
methyl (1'S,4'R,5'S,7'R)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 124536792
(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 54145979
(1'R,3'R,4'R)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 51669756
spiro[1,3-dioxolane-2,6'-3-azabicyclo[3.2.0]heptane]
CID 71430725
(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 70467050
CID 98378717
CID 98378717
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]?
The IUPAC name of (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane] (CID 135037744) is (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane].
What is the SMILES notation for (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]?
The canonical SMILES for (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane] is BrC1(Br)[C@@H]2[C@H]3CC4(OCCO4)[C@H]3C[C@@H]21.
What is the InChIKey of (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]?
The InChIKey is VHRIRGVPWLWYHA-DKXJUACHSA-N. The full InChI is InChI=1S/C10H12Br2O2/c11-10(12)7-3-6-5(8(7)10)4-9(6)13-1-2-14-9/h5-8H,1-4H2/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]?
(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane] has a molecular weight of 324.01 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane] is sourced from PubChem (CID 135037744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).