(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol

C10H12Br4O3 — CID 85306590

IUPAC(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol
SMILESCOC1(OC)C2(Br)CC(CO)C1(Br)C(Br)=C2Br
InChIInChI=1S/C10H12Br4O3/c1-16-10(17-2)8(13)3-5(4-15)9(10,14)7(12)6(8)11/h5,15H,3-4H2,1-2H3
InChIKeyVTSGQPKUVXERCM-UHFFFAOYSA-N
MW499.82 g/mol
LogP3.27
Rot. Bonds3

About (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol

(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol (PubChem CID 85306590) has the molecular formula C10H12Br4O3 and a molecular weight of 499.82 g/mol. Its IUPAC name is (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol.

Molecular Properties

Compound Name(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol
PubChem CID85306590
Molecular FormulaC10H12Br4O3
Molecular Weight499.82 g/mol
Exact Mass495.75
IUPAC Name(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol
SMILESCOC1(OC)C2(Br)CC(CO)C1(Br)C(Br)=C2Br
InChIInChI=1S/C10H12Br4O3/c1-16-10(17-2)8(13)3-5(4-15)9(10,14)7(12)6(8)11/h5,15H,3-4H2,1-2H3
InChIKeyVTSGQPKUVXERCM-UHFFFAOYSA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol?
The IUPAC name of (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol (CID 85306590) is (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol.
What is the SMILES notation for (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol?
The canonical SMILES for (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol is COC1(OC)C2(Br)CC(CO)C1(Br)C(Br)=C2Br.
What is the InChIKey of (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol?
The InChIKey is VTSGQPKUVXERCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br4O3/c1-16-10(17-2)8(13)3-5(4-15)9(10,14)7(12)6(8)11/h5,15H,3-4H2,1-2H3.
What are the key properties of (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol?
(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol has a molecular weight of 499.82 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol is sourced from PubChem (CID 85306590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).