2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID: 162893181
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQHHMEQHMAJSTD-NTSZXJHNSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.157 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.458 |
| Compound Name | 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0391148 |
| Inchi | InChI=1S/C20H32O6/c1-17(2,16(23)24)12-6-8-19(4)13(18(12,3)10-15(21)22)7-9-20(5,26-19)14-11-25-14/h12-14H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12-,13+,14+,18-,19+,20-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@](O2)(C)[C@@H]3CO3)(C)CC(=O)O)C(C)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients