4-hydroxy-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
PubChem CID: 163071890
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-hydroxy-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNXIYUPSPXDHNB-LBJDNGNKSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.054 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.037 |
| Compound Name | 4-hydroxy-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8807342 |
| Inchi | InChI=1S/C19H30O8/c1-9-5-11(7-19(3,4)14(9)12(22)6-10(2)21)26-18-17(25)16(24)15(23)13(8-20)27-18/h6,11,13,15-18,20,22-25H,5,7-8H2,1-4H3/t11-,13-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=CC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients