1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
PubChem CID: 66963592
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| Compound Synonyms | CHEBI:177980, DTXSID101019722, 97866-86-9, 1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol, 2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol, 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol, SCHEMBL1245659, FEMA 4521, DTXCID801477636, 2,2,6,7-tetramethyl bicyclo(4.3.0)nona-4,9(1)-dien-8-ol, 1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol, 2,2,6,7-tetramethyl bicyclo(4,3,0)nona-4,9(1)-dien-8-ol, 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | OCC=CCC5C))C)C=CCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of quince fruit flavour (Cydonia oblonga). 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol is found in quince and fruits. |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CC2CCC=C2CC1 |
| Inchi Key | MHUYBIUXLMLCJM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-ol, 2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol, 2,4,5,7Α-tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol, 2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4-dien-8-ol, 2,2,6,7-tetramethyl bicyclo[4.3.0]nona-4,9(1)-dien-8-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=CC, CO |
| Compound Name | 1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol |
| Kingdom | Organic compounds |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3 |
| Smiles | CC1C(C=C2C1(C=CCC2(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Secondary alcohols |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:fooddb_chem_all