(1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one

C14H19BrO2 — CID 10891879

IUPAC(1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one
SMILESC/C(=C\C[C@]1(C)[C@@H]2C=CC(=O)[C@@]1(O)CC2)CBr
InChIInChI=1S/C14H19BrO2/c1-10(9-15)5-7-13(2)11-3-4-12(16)14(13,17)8-6-11/h3-5,11,17H,6-9H2,1-2H3/b10-5+/t11-,13-,14+/m1/s1
InChIKeyIRGJTIVBEMNEEF-FVWHFSBDSA-N
MW299.21 g/mol
LogP3.00
Rot. Bonds3

About (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 10891879) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID10891879
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one
SMILESC/C(=C\C[C@]1(C)[C@@H]2C=CC(=O)[C@@]1(O)CC2)CBr
InChIInChI=1S/C14H19BrO2/c1-10(9-15)5-7-13(2)11-3-4-12(16)14(13,17)8-6-11/h3-5,11,17H,6-9H2,1-2H3/b10-5+/t11-,13-,14+/m1/s1
InChIKeyIRGJTIVBEMNEEF-FVWHFSBDSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one (CID 10891879) is (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one is C/C(=C\C[C@]1(C)[C@@H]2C=CC(=O)[C@@]1(O)CC2)CBr.
What is the InChIKey of (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is IRGJTIVBEMNEEF-FVWHFSBDSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-10(9-15)5-7-13(2)11-3-4-12(16)14(13,17)8-6-11/h3-5,11,17H,6-9H2,1-2H3/b10-5+/t11-,13-,14+/m1/s1.
What are the key properties of (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 299.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-8-[(E)-4-bromo-3-methylbut-2-enyl]-1-hydroxy-8-methylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 10891879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).