(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one

C14H14Br2O3 — CID 98482038

IUPAC(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one
SMILESO=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@H]3CC[C@H]3[C@@]2(Br)C12OCCO2
InChIInChI=1S/C14H14Br2O3/c15-9-5-8-10(12(9)17)11-6-1-2-7(6)13(8,16)14(11)18-3-4-19-14/h5-8,10-11H,1-4H2/t6-,7+,8-,10-,11+,13-/m0/s1
InChIKeyIFVOJYBMKKNHBS-ILPJDPJPSA-N
MW390.07 g/mol
LogP2.63
Rot. Bonds

About (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one

(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one (PubChem CID 98482038) has the molecular formula C14H14Br2O3 and a molecular weight of 390.07 g/mol. Its IUPAC name is (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one.

Molecular Properties

Compound Name(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one
PubChem CID98482038
Molecular FormulaC14H14Br2O3
Molecular Weight390.07 g/mol
Exact Mass387.93
IUPAC Name(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one
SMILESO=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@H]3CC[C@H]3[C@@]2(Br)C12OCCO2
InChIInChI=1S/C14H14Br2O3/c15-9-5-8-10(12(9)17)11-6-1-2-7(6)13(8,16)14(11)18-3-4-19-14/h5-8,10-11H,1-4H2/t6-,7+,8-,10-,11+,13-/m0/s1
InChIKeyIFVOJYBMKKNHBS-ILPJDPJPSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.07
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one with MolForge

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Related Compounds

(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 178188733
(7S)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 146156160
(1'S,2'S,3'S,4'R,5'S,7'S,8'R,9'R)-5',9'-dibromospiro[1,3-dioxolane-2,6'-pentacyclo[5.4.0.02,5.03,9.04,8]undecane]-10'-one
CID 124836629
CID 98378717
CID 98378717
CID 98122419
CID 98122419
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
CID 98480064
CID 98480064
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
CID 124836858
CID 124836858
CID 129431522
CID 129431522
(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
CID 162412842
(3'aS,8'bS)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
CID 90682023

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one?
The IUPAC name of (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one (CID 98482038) is (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one.
What is the SMILES notation for (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one?
The canonical SMILES for (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one is O=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@H]3CC[C@H]3[C@@]2(Br)C12OCCO2.
What is the InChIKey of (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one?
The InChIKey is IFVOJYBMKKNHBS-ILPJDPJPSA-N. The full InChI is InChI=1S/C14H14Br2O3/c15-9-5-8-10(12(9)17)11-6-1-2-7(6)13(8,16)14(11)18-3-4-19-14/h5-8,10-11H,1-4H2/t6-,7+,8-,10-,11+,13-/m0/s1.
What are the key properties of (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one?
(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one has a molecular weight of 390.07 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one is sourced from PubChem (CID 98482038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).