(1S,3S,5S,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
PubChem CID: 122196284
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3634663 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,5S,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPSHEXYMLFPCLF-HPNWIXDZSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.972 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.665 |
| Compound Name | (1S,3S,5S,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5989264 |
| Inchi | InChI=1S/C20H32O4/c1-13(2)20-10-9-18(4,24-20)16(22)11-15(21)14(3)7-6-8-19(5)17(12-20)23-19/h7,13,16-17,22H,6,8-12H2,1-5H3/b14-7+/t16-,17+,18-,19+,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C[C@@]3(CC[C@@](O3)([C@@H](CC1=O)O)C)C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all