Litseagermacrane
PubChem CID: 10060039
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| Compound Synonyms | litseagermacrane, CHEMBL453713, (4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one, 543698-80-2 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJCCYTWCDOEWGM-UCYCBVHCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.065 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.691 |
| Compound Name | Litseagermacrane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.978201 |
| Inchi | InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5+/t11-,13-/m1/s1 |
| Smiles | C[C@H]\1CCC(=O)C(=C)CC[C@@H](/C=C1)C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all