(1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one

C16H23BrO2 — CID 10806093

IUPAC(1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one
SMILESC=C1C[C@@]2(C)C=C[C@@H]1[C@](C)(CC(Br)C(C)(C)O)C2=O
InChIInChI=1S/C16H23BrO2/c1-10-8-15(4)7-6-11(10)16(5,13(15)18)9-12(17)14(2,3)19/h6-7,11-12,19H,1,8-9H2,2-5H3/t11-,12?,15+,16-/m0/s1
InChIKeyTWYSKPDOJMVZCK-KNJCGTFISA-N
MW327.26 g/mol
LogP3.64
Rot. Bonds3

About (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10806093) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one
PubChem CID10806093
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name(1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one
SMILESC=C1C[C@@]2(C)C=C[C@@H]1[C@](C)(CC(Br)C(C)(C)O)C2=O
InChIInChI=1S/C16H23BrO2/c1-10-8-15(4)7-6-11(10)16(5,13(15)18)9-12(17)14(2,3)19/h6-7,11-12,19H,1,8-9H2,2-5H3/t11-,12?,15+,16-/m0/s1
InChIKeyTWYSKPDOJMVZCK-KNJCGTFISA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.64
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 (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one (CID 10806093) is (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one is C=C1C[C@@]2(C)C=C[C@@H]1[C@](C)(CC(Br)C(C)(C)O)C2=O.
What is the InChIKey of (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is TWYSKPDOJMVZCK-KNJCGTFISA-N. The full InChI is InChI=1S/C16H23BrO2/c1-10-8-15(4)7-6-11(10)16(5,13(15)18)9-12(17)14(2,3)19/h6-7,11-12,19H,1,8-9H2,2-5H3/t11-,12?,15+,16-/m0/s1.
What are the key properties of (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 327.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-(2-bromo-3-hydroxy-3-methylbutyl)-1,3-dimethyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10806093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).