2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
PubChem CID: 101321336
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| Compound Synonyms | SCHEMBL21617319 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWHLCNVHWBLZRV-GRLGQGAKSA-N |
| Fcsp3 | 0.95 |
| Logs | -5.121 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.938 |
| Compound Name | 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.594438 |
| Inchi | InChI=1S/C20H34O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18+,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)CC=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Asarifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phoebe Cinnamomifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients