(4R,5S)-5-hydroxy-7,7-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID: 156017907
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| Compound Synonyms | CHEMBL4643514 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,5S)-5-hydroxy-7,7-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C16H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXQNTQORIDPPHM-TXDAASPPSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.451 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.183 |
| Compound Name | (4R,5S)-5-hydroxy-7,7-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6036258000000005 |
| Inchi | InChI=1S/C16H24O9/c1-16(2)3-7(18)13(6-5-23-14(22)9(6)16)25-15-12(21)11(20)10(19)8(4-17)24-15/h7-8,10-13,15,17-21H,3-5H2,1-2H3/t7-,8+,10+,11-,12+,13+,15-/m0/s1 |
| Smiles | CC1(C[C@@H]([C@@H](C2=C1C(=O)OC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients