(3E)-3-[2-[(1S,2R,4aR,8aR)-2-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
PubChem CID: 145956786
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| Compound Synonyms | CHEMBL4162890 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3E)-3-[2-[(1S,2R,4aR,8aR)-2-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZOFDMXFNZWCBL-PWXAMJPLSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.268 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.448 |
| Compound Name | (3E)-3-[2-[(1S,2R,4aR,8aR)-2-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0213263999999995 |
| Inchi | InChI=1S/C20H32O4/c1-18(2)9-4-10-19(3)15(18)7-11-20(23,13-21)16(19)6-5-14-8-12-24-17(14)22/h5,15-16,21,23H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@@]([C@H]2C/C=C/3\CCOC3=O)(CO)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients