(1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol

C16H22O3S — CID 102466200

IUPAC(1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol
SMILESC[C@H]1CCC[C@@]2(C)C[C@H](S(=O)(=O)c3ccccc3)[C@@]12O
InChIInChI=1S/C16H22O3S/c1-12-7-6-10-15(2)11-14(16(12,15)17)20(18,19)13-8-4-3-5-9-13/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t12-,14-,15-,16-/m0/s1
InChIKeySFXJBWMMASVBFH-TUUVXOQKSA-N
MW294.42 g/mol
LogP2.79
Rot. Bonds2

About (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol

(1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol (PubChem CID 102466200) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol.

Molecular Properties

Compound Name(1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol
PubChem CID102466200
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol
SMILESC[C@H]1CCC[C@@]2(C)C[C@H](S(=O)(=O)c3ccccc3)[C@@]12O
InChIInChI=1S/C16H22O3S/c1-12-7-6-10-15(2)11-14(16(12,15)17)20(18,19)13-8-4-3-5-9-13/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t12-,14-,15-,16-/m0/s1
InChIKeySFXJBWMMASVBFH-TUUVXOQKSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol?
The IUPAC name of (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol (CID 102466200) is (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol.
What is the SMILES notation for (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol?
The canonical SMILES for (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol is C[C@H]1CCC[C@@]2(C)C[C@H](S(=O)(=O)c3ccccc3)[C@@]12O.
What is the InChIKey of (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol?
The InChIKey is SFXJBWMMASVBFH-TUUVXOQKSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12-7-6-10-15(2)11-14(16(12,15)17)20(18,19)13-8-4-3-5-9-13/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t12-,14-,15-,16-/m0/s1.
What are the key properties of (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol?
(1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol has a molecular weight of 294.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8S)-8-(benzenesulfonyl)-2,6-dimethylbicyclo[4.2.0]octan-1-ol is sourced from PubChem (CID 102466200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).