(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

C13H12Br2O3 — CID 124836629

IUPAC(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
SMILESO=C1C[C@H]2[C@H]3[C@@H]4[C@@H]5[C@H]([C@H]2[C@@]5(Br)C32OCCO2)[C@@]14Br
InChIInChI=1S/C13H12Br2O3/c14-11-5(16)3-4-6-8(11)10-9(11)7(4)13(12(6,10)15)17-1-2-18-13/h4,6-10H,1-3H2/t4-,6+,7+,8+,9-,10+,11+,12+/m1/s1
InChIKeyAOEBZBAYOJOSKS-JRLFIVBXSA-N
MW376.04 g/mol
LogP1.72
Rot. Bonds

About (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

(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 (PubChem CID 124836629) has the molecular formula C13H12Br2O3 and a molecular weight of 376.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124836629
Molecular FormulaC13H12Br2O3
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name(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
SMILESO=C1C[C@H]2[C@H]3[C@@H]4[C@@H]5[C@H]([C@H]2[C@@]5(Br)C32OCCO2)[C@@]14Br
InChIInChI=1S/C13H12Br2O3/c14-11-5(16)3-4-6-8(11)10-9(11)7(4)13(12(6,10)15)17-1-2-18-13/h4,6-10H,1-3H2/t4-,6+,7+,8+,9-,10+,11+,12+/m1/s1
InChIKeyAOEBZBAYOJOSKS-JRLFIVBXSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
ethyl N-[(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'-yl]carbamate
CID 11878107
CID 98378717
CID 98378717
CID 129431522
CID 129431522
(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
(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
CID 124725067
1,3-bis[(1'S,2'S,3'R,4'S,5'R,6'S,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]urea
CID 124836928
(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one
CID 51050611
(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
CID 98514879

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H]2[C@H]3[C@@H]4[C@@H]5[C@H]([C@H]2[C@@]5(Br)C32OCCO2)[C@@]14Br.
What is the InChIKey of (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?
The InChIKey is AOEBZBAYOJOSKS-JRLFIVBXSA-N. The full InChI is InChI=1S/C13H12Br2O3/c14-11-5(16)3-4-6-8(11)10-9(11)7(4)13(12(6,10)15)17-1-2-18-13/h4,6-10H,1-3H2/t4-,6+,7+,8+,9-,10+,11+,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.04 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124836629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).