[(1aR,3aR,4R,5S,7S,7aS,7bS)-5-hydroxy-4,5,7a,7b-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate
PubChem CID: 10813520
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1aR,3aR,4R,5S,7S,7aS,7bS)-5-hydroxy-4,5,7a,7b-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTFOXFCPWDBJJN-KQUBPCQDSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.473 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.422 |
| Compound Name | [(1aR,3aR,4R,5S,7S,7aS,7bS)-5-hydroxy-4,5,7a,7b-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.762436854545456 |
| Inchi | InChI=1S/C27H32O6/c1-24(13-12-17-14-22(28)31-16-17)19-10-11-20-27(4,33-20)26(19,3)21(15-25(24,2)30)32-23(29)18-8-6-5-7-9-18/h5-9,12-14,19-21,30H,10-11,15-16H2,1-4H3/b13-12+/t19-,20-,21+,24-,25+,26+,27-/m1/s1 |
| Smiles | C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@@H]4[C@]2(O4)C)C)OC(=O)C5=CC=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients