methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID: 162975576
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPKOQYBFWVEKCT-FEHXLYNISA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -6.211 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.802 |
| Compound Name | methyl (4aR,5S,6R,8aR)-5-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.211881838709677 |
| Inchi | InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21(19-12-14-30-16-19)15-26(5)18(3)11-13-25(4)20(24(28)29-6)9-8-10-22(25)26/h9,12,14,16-18,21-22H,7-8,10-11,13,15H2,1-6H3/t17-,18-,21-,22+,25+,26+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H](C[C@]1([C@@H](CC[C@@]2([C@@H]1CCC=C2C(=O)OC)C)C)C)C3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients