(3R,3aS,7aS)-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
PubChem CID: 162846382
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aS,7aS)-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDYQJRZAQZKQKM-OJAHFUOMSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.576 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.35 |
| Compound Name | (3R,3aS,7aS)-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5700396 |
| Inchi | InChI=1S/C20H30O2/c1-15(2)7-5-8-16(3)18-10-12-19(4)11-6-9-17(13-21)20(18,19)14-22/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3/t16-,18+,19-,20+/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@@]1(C(=CCC2)C=O)C=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients