(1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol

C15H20O4S — CID 139055044

IUPAC(1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol
SMILESC[C@]12CC[C@@]1(S(=O)(=O)c1ccccc1)[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C15H20O4S/c1-13-8-9-15(13,14(2,17)12(16)10-13)20(18,19)11-6-4-3-5-7-11/h3-7,12,16-17H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyWPFAWFVIRKYNIT-YJNKXOJESA-N
MW296.39 g/mol
LogP1.51
Rot. Bonds2

About (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol

(1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol (PubChem CID 139055044) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol
PubChem CID139055044
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol
SMILESC[C@]12CC[C@@]1(S(=O)(=O)c1ccccc1)[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C15H20O4S/c1-13-8-9-15(13,14(2,17)12(16)10-13)20(18,19)11-6-4-3-5-7-11/h3-7,12,16-17H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyWPFAWFVIRKYNIT-YJNKXOJESA-N
XLogP1.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol?
The IUPAC name of (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol (CID 139055044) is (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol?
The canonical SMILES for (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol is C[C@]12CC[C@@]1(S(=O)(=O)c1ccccc1)[C@](C)(O)[C@@H](O)C2.
What is the InChIKey of (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol?
The InChIKey is WPFAWFVIRKYNIT-YJNKXOJESA-N. The full InChI is InChI=1S/C15H20O4S/c1-13-8-9-15(13,14(2,17)12(16)10-13)20(18,19)11-6-4-3-5-7-11/h3-7,12,16-17H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol?
(1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol has a molecular weight of 296.39 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptane-2,3-diol is sourced from PubChem (CID 139055044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).