[(2R)-2,3-dihydroxypropyl] (1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID: 162948227
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R)-2,3-dihydroxypropyl] (1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULSLQASWGCDIGX-LLDVTBCESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.078 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.815 |
| Compound Name | [(2R)-2,3-dihydroxypropyl] (1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3561908 |
| Inchi | InChI=1S/C18H30O4/c1-12-6-7-14-17(2,3)8-5-9-18(14,4)15(12)16(21)22-11-13(20)10-19/h6,13-15,19-20H,5,7-11H2,1-4H3/t13-,14+,15+,18+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@@H]1C(=O)OC[C@@H](CO)O)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients