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

C12H18Br2O3 — CID 11824805

IUPAC2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
SMILESCOC1(OC)[C@H]2C[C@H](C(C)(C)O)[C@@H]1C(Br)=C2Br
InChIInChI=1S/C12H18Br2O3/c1-11(2,15)6-5-7-9(13)10(14)8(6)12(7,16-3)17-4/h6-8,15H,5H2,1-4H3/t6-,7-,8+/m0/s1
InChIKeyIQINRFYKYQCVNG-BIIVOSGPSA-N
MW370.08 g/mol
LogP3.01
Rot. Bonds3

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

2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol (PubChem CID 11824805) has the molecular formula C12H18Br2O3 and a molecular weight of 370.08 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
PubChem CID11824805
Molecular FormulaC12H18Br2O3
Molecular Weight370.08 g/mol
Exact Mass367.96
IUPAC Name2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
SMILESCOC1(OC)[C@H]2C[C@H](C(C)(C)O)[C@@H]1C(Br)=C2Br
InChIInChI=1S/C12H18Br2O3/c1-11(2,15)6-5-7-9(13)10(14)8(6)12(7,16-3)17-4/h6-8,15H,5H2,1-4H3/t6-,7-,8+/m0/s1
InChIKeyIQINRFYKYQCVNG-BIIVOSGPSA-N
XLogP3.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.08
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
The IUPAC name of 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol (CID 11824805) is 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol.
What is the SMILES notation for 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
The canonical SMILES for 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol is COC1(OC)[C@H]2C[C@H](C(C)(C)O)[C@@H]1C(Br)=C2Br.
What is the InChIKey of 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
The InChIKey is IQINRFYKYQCVNG-BIIVOSGPSA-N. The full InChI is InChI=1S/C12H18Br2O3/c1-11(2,15)6-5-7-9(13)10(14)8(6)12(7,16-3)17-4/h6-8,15H,5H2,1-4H3/t6-,7-,8+/m0/s1.
What are the key properties of 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol has a molecular weight of 370.08 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-5,6-dibromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol is sourced from PubChem (CID 11824805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).