(4S)-16-hydroxy-14-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
PubChem CID: 14807788
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-16-hydroxy-14-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XITNBSAHLJLWEN-LBPRGKRZSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.713 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.067 |
| Compound Name | (4S)-16-hydroxy-14-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.130853571428572 |
| Inchi | InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(20-2)11-15(18)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1 |
| Smiles | C[C@H]1CCCCCCCC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iva Asperifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients