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Saucerneol H

PubChem CID: 44580017

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Compound Synonyms SAUCERNEOL H, 6-((2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl)-1,3-benzodioxol-5-ol, 6-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol, CHEMBL483449, 1061273-60-6
Topological Polar Surface Area 77.4
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 473.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name 6-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
Nih Violation False
Prediction Hob 1.0
Xlogp 3.9
Is Pains False
Molecular Formula C20H22O6
Prediction Swissadme 1.0
Inchi Key MUMFFBHTQFUOMR-HTGLOVNISA-N
Fcsp3 0.4
Logs -4.476
Rotatable Bond Count 5.0
Logd 4.055
Compound Name Saucerneol H
Prediction Hob Swissadme 1.0
Exact Mass 358.142
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 358.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 358.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.524256461538462
Inchi InChI=1S/C20H22O6/c1-11(5-14-7-18-19(8-15(14)21)26-10-25-18)12(2)20(22)13-3-4-16-17(6-13)24-9-23-16/h3-4,6-8,11-12,20-22H,5,9-10H2,1-2H3/t11-,12-,20+/m1/s1
Smiles C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O
Nring 4.0
Defined Bond Stereocenter Count 0.0