[(5S,6S)-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 5322125
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(5S,6S)-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYOADIGGOGPHKJ-LYODLYLASA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -5.0 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.84 |
| Compound Name | [(5S,6S)-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.840141285714287 |
| Inchi | InChI=1S/C29H34O6/c1-26(2)21-17-23(34-25(31)20-13-9-6-10-14-20)28(4)22(33-24(30)19-11-7-5-8-12-19)15-16-27(3,32)29(28,18-21)35-26/h5-14,21-23,32H,15-18H2,1-4H3/t21?,22-,23?,27?,28-,29?/m0/s1 |
| Smiles | C[C@@]12[C@H](CCC(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)(C)O)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients