(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID: 70691962
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2023566 |
|---|---|
| Topological Polar Surface Area | 46.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJPHRWUGXPZXBM-LSDHHAIUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.51 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.541 |
| Compound Name | (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2144654666666668 |
| Inchi | InChI=1S/C15H14O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,14H,8H2,1-2H3/t14-,15+/m0/s1 |
| Smiles | CC(=CC[C@@]12[C@@H](O1)C(=O)C3=CC=CC=C3C2=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Alluaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all