methyl (3R,3aS,7R,7aS)-1,3-bis(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylate
PubChem CID: 162969985
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (3R,3aS,7R,7aS)-1,3-bis(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -2.7 |
| Molecular Formula | C19H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWYMRDWOSVYTFC-MIUJCQSESA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -0.753 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.477 |
| Compound Name | methyl (3R,3aS,7R,7aS)-1,3-bis(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.22732260000000032 |
| Inchi | InChI=1S/C19H28O10/c1-27-18(26)10-2-3-11(14-9(6-21)4-8(5-20)13(10)14)28-19-17(25)16(24)15(23)12(7-22)29-19/h2,4,8,11-17,19-25H,3,5-7H2,1H3/t8-,11+,12+,13+,14-,15+,16-,17+,19+/m0/s1 |
| Smiles | COC(=O)C1=CC[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| 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