Rotiorin
PubChem CID: 90470745
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| Compound Synonyms | ROTIORIN, Rotiorine, (+)-Rotiorin, 27781-60-8, 84M8SHQ8LY, UNII-84M8SHQ8LY, 2H-Furo(3,2-g)(2)benzopyran-2,9(9ah)-dione, 3-acetyl-6-((1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl)-9a-methyl-, (9aS)-, 2H-Furo(3,2-g)(2)benzopyran-2,9(9ah)-dione, 3-acetyl-6-(3,5-dimethyl-1,3-heptadienyl)-9a-methyl-, (S-(R*,R*-(E,E)))-, (9aS)-3-acetyl-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione, (S)-3-Acetyl-6-[(S,1E,3E)-3,5-dimethyl-1,3-heptadienyl]-9a-methyl-2H-furo[3,2-g][2]benzopyran-2,9(9ah)-dione, AKOS040753819, Q27269533 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9aS)-3-acetyl-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJMOMVNHRUTOJX-WCUWGRSFSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.839 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.753 |
| Compound Name | Rotiorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.319428 |
| Inchi | InChI=1S/C23H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13H,6H2,1-5H3/b8-7+,14-9+/t13-,23-/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@@]3(C(=O)C2=CO1)C)C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients