Cycloacetylcuparene
PubChem CID: 540090
Connections displayed (default: 10).
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| Compound Synonyms | Cycloacetylcuparene, MFCQMRORMOZNKH-UHFFFAOYSA-N, 1-(3a,6,8a-Trimethyl-1,2,3,3a,8,8a-hexahydrocyclopenta[a]inden-5-yl)ethanone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3a,6,8b-trimethyl-1,2,3,4-tetrahydrocyclopenta[a]inden-7-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C17H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFCQMRORMOZNKH-UHFFFAOYSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.722 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.885 |
| Compound Name | Cycloacetylcuparene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 242.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.452811066666667 |
| Inchi | InChI=1S/C17H22O/c1-11-8-13-10-16(3)6-5-7-17(16,4)15(13)9-14(11)12(2)18/h8-9H,5-7,10H2,1-4H3 |
| Smiles | CC1=CC2=C(C=C1C(=O)C)C3(CCCC3(C2)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients