[(1R,5R,6S)-5,6-diacetyloxy-1-hydroxycyclohex-3-en-1-yl] benzoate
PubChem CID: 162938775
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5R,6S)-5,6-diacetyloxy-1-hydroxycyclohex-3-en-1-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHUXMRZLKRYBKX-HLLBOEOZSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.077 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.214 |
| Compound Name | [(1R,5R,6S)-5,6-diacetyloxy-1-hydroxycyclohex-3-en-1-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0218087999999996 |
| Inchi | InChI=1S/C17H18O7/c1-11(18)22-14-9-6-10-17(21,15(14)23-12(2)19)24-16(20)13-7-4-3-5-8-13/h3-9,14-15,21H,10H2,1-2H3/t14-,15+,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=CC[C@@]([C@H]1OC(=O)C)(O)OC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Louvelii (Plant) Rel Props:Source_db:cmaup_ingredients