[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate

C11H14Br2O4 — CID 46845481

IUPAC[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCOC1(OC)[C@H]2C[C@H](OC(C)=O)[C@@H]1C(Br)=C2Br
InChIInChI=1S/C11H14Br2O4/c1-5(14)17-7-4-6-9(12)10(13)8(7)11(6,15-2)16-3/h6-8H,4H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyZHLSXTMKGDSKNZ-BIIVOSGPSA-N
MW370.04 g/mol
LogP2.56
Rot. Bonds3

About [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate

[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate (PubChem CID 46845481) has the molecular formula C11H14Br2O4 and a molecular weight of 370.04 g/mol. Its IUPAC name is [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate
PubChem CID46845481
Molecular FormulaC11H14Br2O4
Molecular Weight370.04 g/mol
Exact Mass367.93
IUPAC Name[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCOC1(OC)[C@H]2C[C@H](OC(C)=O)[C@@H]1C(Br)=C2Br
InChIInChI=1S/C11H14Br2O4/c1-5(14)17-7-4-6-9(12)10(13)8(7)11(6,15-2)16-3/h6-8H,4H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyZHLSXTMKGDSKNZ-BIIVOSGPSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
CID 11824805
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate
CID 101093160
(2-methoxycyclobutyl) acetate
CID 68941344
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
CID 100920804
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The IUPAC name of [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate (CID 46845481) is [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate.
What is the SMILES notation for [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The canonical SMILES for [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate is COC1(OC)[C@H]2C[C@H](OC(C)=O)[C@@H]1C(Br)=C2Br.
What is the InChIKey of [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The InChIKey is ZHLSXTMKGDSKNZ-BIIVOSGPSA-N. The full InChI is InChI=1S/C11H14Br2O4/c1-5(14)17-7-4-6-9(12)10(13)8(7)11(6,15-2)16-3/h6-8H,4H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate?
[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate has a molecular weight of 370.04 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] acetate is sourced from PubChem (CID 46845481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).