(1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one

C17H23BrO2 — CID 100996781

IUPAC(1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC/C(=C\C[C@]1(C)[C@]23CCCC2=CC(=O)[C@]1(O)CC3)CBr
InChIInChI=1S/C17H23BrO2/c1-12(11-18)5-7-15(2)16-6-3-4-13(16)10-14(19)17(15,20)9-8-16/h5,10,20H,3-4,6-9,11H2,1-2H3/b12-5+/t15-,16+,17-/m1/s1
InChIKeySCLKFKORJHVWJT-FZUYHMQRSA-N
MW339.27 g/mol
LogP3.93
Rot. Bonds3

About (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one

(1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one (PubChem CID 100996781) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one.

Molecular Properties

Compound Name(1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one
PubChem CID100996781
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name(1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC/C(=C\C[C@]1(C)[C@]23CCCC2=CC(=O)[C@]1(O)CC3)CBr
InChIInChI=1S/C17H23BrO2/c1-12(11-18)5-7-15(2)16-6-3-4-13(16)10-14(19)17(15,20)9-8-16/h5,10,20H,3-4,6-9,11H2,1-2H3/b12-5+/t15-,16+,17-/m1/s1
InChIKeySCLKFKORJHVWJT-FZUYHMQRSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.93
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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Related Compounds

(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15871219
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88305941
(6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820083
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820086
(6S,10R,13S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 9932878
8-Hydroxytricyclo[6.2.1.01,5]undec-5-en-7-one
CID 85299310
21-Bromo-17-hydroxy-4,9(11)-pregnadiene-3,20-dione
CID 13823827
(8S,10S,13S,14S,17S)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22856668
(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57170584
(8S,10S,13S,14S,17R)-17-acetyl-1-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67798951
(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione
CID 67914733
(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70348799

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one?
The IUPAC name of (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one (CID 100996781) is (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one.
What is the SMILES notation for (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one?
The canonical SMILES for (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one is C/C(=C\C[C@]1(C)[C@]23CCCC2=CC(=O)[C@]1(O)CC3)CBr.
What is the InChIKey of (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one?
The InChIKey is SCLKFKORJHVWJT-FZUYHMQRSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-12(11-18)5-7-15(2)16-6-3-4-13(16)10-14(19)17(15,20)9-8-16/h5,10,20H,3-4,6-9,11H2,1-2H3/b12-5+/t15-,16+,17-/m1/s1.
What are the key properties of (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one?
(1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one has a molecular weight of 339.27 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,11R)-11-[(E)-4-bromo-3-methylbut-2-enyl]-8-hydroxy-11-methyltricyclo[6.2.1.01,5]undec-5-en-7-one is sourced from PubChem (CID 100996781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).