Acetic acid, 7-hydroxy-1,3,4,5,6,7-hexahydro-2H-naphthalen-4a-ylmethyl ester
PubChem CID: 561029
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| Compound Synonyms | Acetic acid, 7-hydroxy-1,3,4,5,6,7-hexahydro-2H-naphthalen-4a-ylmethyl ester, GIZDDYRFNKGZNW-UHFFFAOYSA-N, (7-Hydroxy-1,3,4,5,6,7-hexahydro-4a(2H)-naphthalenyl)methyl acetate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | CC=O)OCCCCCCC6=CCCC%10))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O3 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | GIZDDYRFNKGZNW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (7-hydroxy-1,3,4,5,6,7-hexahydro-4a(2h)-naphthalenyl)methyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | Acetic acid, 7-hydroxy-1,3,4,5,6,7-hexahydro-2H-naphthalen-4a-ylmethyl ester |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| 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/C13H20O3/c1-10(14)16-9-13-6-3-2-4-11(13)8-12(15)5-7-13/h8,12,15H,2-7,9H2,1H3 |
| Smiles | CC(=O)OCC12CCCCC1=CC(CC2)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152