7-Oxohinokinin
PubChem CID: 14757943
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| Compound Synonyms | 7-Oxohinokinin, 130837-92-2, 2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylcarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)dihydro-, (3S,4R)-, (3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one, 7-Oxohikinin, (3S,4R)-3-(1,3-Benzodioxol-5-ylcarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)dihydro-2(3H)-furanone, AKOS032961950, FS-10293, CS-0023264, (3S,4R)-4-(2H-1,3-BENZODIOXOL-5-YLMETHYL)-3-(2H-1,3-BENZODIOXOLE-5-CARBONYL)OXOLAN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCC3CCCC3C2)C1C(C)C1CCC2CCCC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | O=COC[C@@H][C@H]5C=O)cccccc6)OCO5))))))))))Ccccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCC3OCOC3C2)C1C(O)C1CCC2OCOC2C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O7 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc3c(c2)OCO3)C1C(=O)c1ccc2c(c1)OCO2 |
| Inchi Key | NJTZMJYMSGEBJC-UGSOOPFHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-oxohinokinin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c1cOCO1, cC(C)=O |
| Compound Name | 7-Oxohinokinin |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1 |
| Smiles | C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:ISBN:9788172362461