Mycorrhizin A
PubChem CID: 119025718
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| Compound Synonyms | Mycorrhizin a, UNII-O7W86LD6QZ, O7W86LD6QZ, CCRIS 7936, 64356-85-0, (+)-MYCORRHIZIN A, MYCORRHIZIN A, (+)-, 1H,7H-CYCLOPROPA(C)BENZOFURAN-4,7(3AH)-DIONE, 5-((1Z)-1-CHLORO-1-PROPEN-1-YL)-1A,2-DIHYDRO-3A-HYDROXY-2,2-DIMETHYL-, (1AR,3AS,7AS)-, 1H,7H-CYCLOPROPA(C)BENZOFURAN-4,7(3AH)-DIONE, 5-(1-CHLORO-1-PROPENYL)-1A,2-DIHYDRO-3A-HYDROXY-2,2-DIMETHYL-, (1AR-(1A.ALPHA.,3A.BETA.,5(Z),7AS*))-, (1aR,3aS,7aS)-5-((Z)-1-chloroprop-1-enyl)-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa(c)(1)benzofuran-4,7-dione, (1aR,3aS,7aS)-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione, DTXSID401031686, Q27285453, 1H,7H-CYCLOPROPA(C)BENZOFURAN-4,7(3AH)-DIONE, 5-(1-CHLORO-1-PROPENYL)-1A,2-DIHYDRO-3A-HYDROXY-2,2-DIMETHYL-, (1AR-(1AALPHA,3ABETA,5(Z),7AS*))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C23CC2CCC13 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | C/C=C/C=CC=O)[C@@][C@]C6=O))O)OC[C@@H]5C6))C)C))))))))Cl |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)C23CC2COC13 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,3aS,7aS)-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H15ClO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C23CC2COC13 |
| Inchi Key | CQHWXFJMBUFHLX-NMACGQAHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mycorrhizin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(Cl)C1=CC(=O)C[C@](O)(OC)C1=O |
| Compound Name | Mycorrhizin A |
| Exact Mass | 282.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.066 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.72 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m0/s1 |
| Smiles | C/C=C(/C1=CC(=O)[C@]23C[C@H]2C(O[C@@]3(C1=O)O)(C)C)\Cl |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Monotropa Hypopitys (Plant) Rel Props:Reference:ISBN:9788185042084