7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-4-carbaldehyde
PubChem CID: 5316081
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMTMAICXMDKYOW-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.892 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.12 |
| Compound Name | 7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.711127200000001 |
| Inchi | InChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)17(13)15-8-7-14(12-21)18(22)24-23-15/h7-8,12,14-18,22H,1,5-6,9-11H2,2-4H3 |
| Smiles | CC1(CCCC2(C1CCC(=C)C2C3C=CC(C(OO3)O)C=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients