[(5S,6S)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 5322124
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(5S,6S)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C31H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHJAZXFTLKRBGR-CBNDULGDSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -5.191 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.81 |
| Compound Name | [(5S,6S)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.186462600000001 |
| Inchi | InChI=1S/C31H36O6/c1-28(2)23-19-25(35-26(32)16-15-21-11-7-5-8-12-21)30(4)24(36-27(33)22-13-9-6-10-14-22)17-18-29(3,34)31(30,20-23)37-28/h5-16,23-25,34H,17-20H2,1-4H3/b16-15+/t23?,24-,25?,29?,30-,31?/m0/s1 |
| Smiles | C[C@@]12[C@H](CCC(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)(C)O)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients