(1S,1aR,7R,7aR,7bR)-1,7,7a-trimethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-1-carbaldehyde
PubChem CID: 102188453
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,1aR,7R,7aR,7bR)-1,7,7a-trimethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQBWPZYQOFAABM-IKSZGEOFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.571 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.48 |
| Compound Name | (1S,1aR,7R,7aR,7bR)-1,7,7a-trimethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.206708 |
| Inchi | InChI=1S/C15H22O/c1-10-5-4-6-11-7-8-12-13(15(10,11)3)14(12,2)9-16/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t10-,12-,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1([C@H]3[C@H]([C@]3(C)C=O)CC2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients