(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
PubChem CID: 44575202
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMRRKXATSZWNTM-MBYVSMKYSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.068 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.807 |
| Compound Name | (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8253931999999997 |
| Inchi | InChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18?/m0/s1 |
| Smiles | CC(C)C(=O)C1=C([C@@]2(C[C@H]3C(CCC3(C1=O)C2=O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients