15-Methoxy-16-oxo-15,16H-strictic acid
PubChem CID: 100980006
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| Compound Synonyms | 15-Methoxy-16-oxo-15,16H-strictic acid, 1356388-38-9, AKOS040763534, FS-8352 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC(CCC2CCCC2C)CCC1 |
| Deep Smiles | COCOC=O)C=C5)CC[C@]C)C/C=CC=C/C=C)CC[C@H]%10C)))))C=O)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | CC1CCCCCC(CCC2CCOC2O)CCC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,3Z,6R,7R)-6-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O5 |
| Scaffold Graph Node Bond Level | C=C1C=CC=CCC(CCC2=CCOC2=O)CCC1 |
| Inchi Key | AQUDFOQNDLVDOV-BKXNNBNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 15-methoxy-16-oxo-15,16h-strictic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)/C(=CC=C/C)C(=O)O, COC1C=C(C)C(=O)O1 |
| Compound Name | 15-Methoxy-16-oxo-15,16H-strictic acid |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O5/c1-14-8-9-15(2)21(3,11-6-5-7-17(14)19(22)23)12-10-16-13-18(25-4)26-20(16)24/h5-7,13,15,18H,1,8-12H2,2-4H3,(H,22,23)/b6-5-,17-7+/t15-,18?,21+/m1/s1 |
| Smiles | C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC2=CC(OC2=O)OC)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172361792