Metabolite trans-Dihydrorofecoxib
- Name
- trans-Dihydrorofecoxib
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- IU92DC6Q4C
- CAS number
- Not Available
- Weight
- Average: 316.372
Monoisotopic: 316.07692969 - Chemical Formula
- C17H16O4S
- InChI Key
- PHCFUFKRCHEUTJ-HZPDHXFCSA-N
- InChI
- InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
- IUPAC Name
- (3S,4S)-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one
- SMILES
- [H][C@@]1(COC(=O)[C@]1([H])C1=CC=CC=C1)C1=CC=C(C=C1)S(C)(=O)=O
- Reactions
- Rofecoxib Rofecoxib-threo-3,4-dihydrohydroxy acid
- Rofecoxib-threo-3,4-dihydrohydroxy acid trans-Dihydrorofecoxib
- Rofecoxib Rofecoxib-threo-3,4-dihydrohydroxy acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.46346 predictedDeepCCS 1.0 (2019) [M+H]+ 172.8592 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.15633 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23179185
- BindingDB
- 50094983
- ChEMBL
- CHEMBL313584
- ZINC
- ZINC000026579741
- Predicted Properties
Property Value Source Water Solubility 0.00779 mg/mL ALOGPS logP 2.61 ALOGPS logP 2.17 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 16.2 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 60.44 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.55 m3·mol-1 Chemaxon Polarizability 32.48 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon