(1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one

C8H11BrO2 — CID 11820702

IUPAC(1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one
SMILESC[C@]12CC(=O)[C@H]1[C@H](Br)[C@@H](O)C2
InChIInChI=1S/C8H11BrO2/c1-8-2-4(10)6(8)7(9)5(11)3-8/h5-7,11H,2-3H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyGEJRNIQWCHROTP-RULNZFCNSA-N
MW219.08 g/mol
LogP1.11
Rot. Bonds

About (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one

(1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one (PubChem CID 11820702) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one
PubChem CID11820702
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name(1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one
SMILESC[C@]12CC(=O)[C@H]1[C@H](Br)[C@@H](O)C2
InChIInChI=1S/C8H11BrO2/c1-8-2-4(10)6(8)7(9)5(11)3-8/h5-7,11H,2-3H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyGEJRNIQWCHROTP-RULNZFCNSA-N
XLogP1.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
(1R,5S,6S)-1,4-dimethylbicyclo[3.2.0]hept-3-en-6-ol
CID 10953589
(1R,6S)-1,4-dimethylbicyclo[3.2.0]hept-3-en-6-ol
CID 130891185
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 4640333
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-11-one
CID 162623234
(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10607509
(1aR,3aS,7R,7aS,7bS)-1,1,3a,7-tetramethyl-1a,3,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalen-2-one
CID 10987804
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
(3R,5S,8R,9R,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125028164
(3R,5R,8S,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035982
(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 86734034

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one (CID 11820702) is (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one is C[C@]12CC(=O)[C@H]1[C@H](Br)[C@@H](O)C2.
What is the InChIKey of (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one?
The InChIKey is GEJRNIQWCHROTP-RULNZFCNSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-8-2-4(10)6(8)7(9)5(11)3-8/h5-7,11H,2-3H2,1H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one?
(1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one has a molecular weight of 219.08 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S)-4-bromo-3-hydroxy-1-methylbicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 11820702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).