(2S,5S,10S)-2,6,6-trimethyl-12-propan-2-yl-13,16-dioxapentacyclo[8.6.0.01,15.02,7.012,14]hexadecan-5-ol
PubChem CID: 5315259
Connections displayed (default: 10).
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| Topological Polar Surface Area | 45.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,5S,10S)-2,6,6-trimethyl-12-propan-2-yl-13,16-dioxapentacyclo[8.6.0.01,15.02,7.012,14]hexadecan-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYCDLMHEPZTQFT-XVOOCUMKSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.451 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.019 |
| Compound Name | (2S,5S,10S)-2,6,6-trimethyl-12-propan-2-yl-13,16-dioxapentacyclo[8.6.0.01,15.02,7.012,14]hexadecan-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.117132600000001 |
| Inchi | InChI=1S/C20H32O3/c1-11(2)19-10-12-6-7-13-17(3,4)14(21)8-9-18(13,5)20(12)16(23-20)15(19)22-19/h11-16,21H,6-10H2,1-5H3/t12-,13?,14-,15?,16?,18-,19?,20?/m0/s1 |
| Smiles | CC(C)C12C[C@@H]3CCC4[C@@](C35C(C1O2)O5)(CC[C@@H](C4(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients