(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane
PubChem CID: 11395937
Connections displayed (default: 10).
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| Topological Polar Surface Area | 25.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C29H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTHDLZOITPXSJS-IZPZBTDASA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -6.903 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.923 |
| Compound Name | (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.994902612903226 |
| Inchi | InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20?,21?,26-,27-,28-,29-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@H]2[C@@H](O2)CC(=C)C(C)CC(C)C(=C)C[C@H]3[C@@H](O3)C4=CC=C(C=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Source_db:cmaup_ingredients