(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
PubChem CID: 100980007
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCC1 |
| Deep Smiles | OC=O)CC[C@]C)C/C=CC=C/C=C)CC[C@H]%10C)))))C=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCCCCCCCC1 |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O4 |
| Scaffold Graph Node Bond Level | C=C1C=CC=CCCCCC1 |
| Inchi Key | REJAAYKOPDSYHA-CGYOTGJGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | norstrictic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C(=CC=C/C)C(=O)O, CC(=O)O |
| Compound Name | (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O4/c1-12-7-8-13(2)17(3,11-9-15(18)19)10-5-4-6-14(12)16(20)21/h4-6,13H,1,7-11H2,2-3H3,(H,18,19)(H,20,21)/b5-4-,14-6+/t13-,17+/m1/s1 |
| Smiles | C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC(=O)O)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172361792