Metabolite 3', 5'-Dihydrodiol
- Name
- 3', 5'-Dihydrodiol
- Description
- Not Available
- Structure
Structure for 3', 5'-Dihydrodiol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 452.588
Monoisotopic: 452.277403628 - Chemical Formula
- C25H40O7
- InChI Key
- MRCKOKWQDZYFLT-IHHACARCSA-N
- InChI
- InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1
- IUPAC Name
- (1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
- SMILES
- [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C(O)C([H])=C3C(O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.58978 predictedDeepCCS 1.0 (2019) [M+H]+ 192.46638 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.50111 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 48062413
- Predicted Properties
Property Value Source Water Solubility 0.157 mg/mL ALOGPS logP 2.1 ALOGPS logP 2.51 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.07 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.29 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 119.44 m3·mol-1 Chemaxon Polarizability 49.7 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon