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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

PubChem CID: 10552230

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Compound Synonyms CHEMBL497268
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 697.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C23H32O10
Prediction Swissadme 0.0
Inchi Key SGZVUALRBMIRIV-ZEGKYRDGSA-N
Fcsp3 0.6086956521739131
Logs -3.261
Rotatable Bond Count 7.0
Logd 1.605
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 468.2
Formal Charge 0.0
Monoisotopic Mass 468.2
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 468.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.959039254545455
Inchi InChI=1S/C23H32O10/c1-11-4-6-13(7-5-11)23(2,3)33-22-20(29)19(28)18(27)16(32-22)10-31-21(30)12-8-14(24)17(26)15(25)9-12/h4,8-9,13,16,18-20,22,24-29H,5-7,10H2,1-3H3/t13-,16-,18-,19+,20-,22+/m1/s1
Smiles CC1=CC[C@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0