Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3alpha,3aalpha,5abeta,9bbeta)]-
PubChem CID: 736052
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| Compound Synonyms | .alpha.-Santonin, l-.alpha.-Santonin, Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]-, (-)-.alpha.-Santonin, XJHDMGJURBVLLE-YWGZHDIYSA-N, 11-Epiisoeusantona-1,4-dienic acid, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, Eudesma-1,4-dien-12-oic acid, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)dione, 1,2,3,4,4a,7-Hexahydro-1-hydroxy-.alpha., 4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid .gamma.-lactone, 3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione, (3S,3aS,5aS,9bS)- # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CC(C)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@H]C=O)O[C@@H][C@@H]5CC[C@]C6=CC)C=O)C=C6)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CC(O)OC3C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC3CC(=O)OC3C2=C1 |
| Inchi Key | XJHDMGJURBVLLE-YWGZHDIYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | l-alpha-santonin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)CC=CC1=O, COC(C)=O |
| Compound Name | Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3alpha,3aalpha,5abeta,9bbeta)]- |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@]3(C=CC(=O)C(=C3[C@@H]2OC1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279