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2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-methoxy-5-propan-2-ylbenzaldehyde

PubChem CID: 101664165

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCCCC2)CC1
Np Classifier Class Secoabietane diterpenoids
Deep Smiles O=C[C@H]CC)C)CCC[C@]6C)cccOC))ccc6C=O))))CC)C
Heavy Atom Count 24.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(C2CCCCC2)CC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 456.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-methoxy-5-propan-2-ylbenzaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C21H30O3
Scaffold Graph Node Bond Level c1ccc(C2CCCCC2)cc1
Prediction Swissadme 0.0
Inchi Key SSXHPHMXIMAVBZ-PZJWPPBQSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6190476190476191
Logs -4.733
Rotatable Bond Count 5.0
Logd 4.415
Synonyms 12-methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial
Esol Class Moderately soluble
Functional Groups CC=O, cC=O, cOC
Compound Name 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-methoxy-5-propan-2-ylbenzaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 330.219
Formal Charge 0.0
Monoisotopic Mass 330.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 330.5
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
Esol -4.982101599999999
Inchi InChI=1S/C21H30O3/c1-14(2)16-10-15(12-22)17(11-18(16)24-6)21(5)9-7-8-20(3,4)19(21)13-23/h10-14,19H,7-9H2,1-6H3/t19-,21+/m0/s1
Smiles CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids