(1S,4S,6S,9S,10S,13R)-6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-7-one
PubChem CID: 101289551
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,6S,9S,10S,13R)-6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACIODEMNMSESPB-IVPKFJTLSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.526 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.019 |
| Compound Name | (1S,4S,6S,9S,10S,13R)-6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-7-one |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8841396 |
| Inchi | InChI=1S/C20H30O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-10,14-16,22H,5-8,11-12H2,1-4H3/t14-,15+,16-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4(CC(=O)[C@H](C([C@H]4CC[C@]3(C1)C=C2)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients