This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(R)-2,4,6-Trimethyl-3-oxo-2,3-Dihydro-1H-indene-5-acetic acid

PubChem CID: 148588

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Pterosin E, 52528-78-6, DTXSID70966962, CHEBI:192053, (R)-2,4,6-Trimethyl-3-oxo-2,3-Dihydro-1H-indene-5-acetic acid, 2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]acetic acid, 1H-Indene-5-acetic acid, 2,3-dihydro-2,4,6-trimethyl-3-oxo-, (R)-, DB-309747, (2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid, (2R)-2,3-dihydro-2,4,6-trimethyl-3-oxo-1h-indene-5-acetic acid
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC12
Deep Smiles OC=O)CccC)cccc6C))C=O)[C@@H]C5)C
Heavy Atom Count 17.0
Classyfire Class Indanes
Scaffold Graph Node Level OC1CCC2CCCCC12
Classyfire Subclass Indanones
Isotope Atom Count 0.0
Molecular Complexity 336.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]acetic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.4
Gsk 4 400 Rule True
Molecular Formula C14H16O3
Scaffold Graph Node Bond Level O=C1CCc2ccccc21
Prediction Swissadme 1.0
Inchi Key UYEZJDNVWNIIKS-MRVPVSSYSA-N
Silicos It Class Soluble
Fcsp3 0.4285714285714285
Logs -3.201
Rotatable Bond Count 2.0
Logd 2.549
Synonyms pterosin e
Esol Class Soluble
Functional Groups CC(=O)O, cC(C)=O
Compound Name (R)-2,4,6-Trimethyl-3-oxo-2,3-Dihydro-1H-indene-5-acetic acid
Prediction Hob Swissadme 1.0
Exact Mass 232.11
Formal Charge 0.0
Monoisotopic Mass 232.11
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 232.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.9402062705882352
Inchi InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1
Smiles C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True