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[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate

PubChem CID: 10237282

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Compound Synonyms CHEMBL4640705
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 79.3
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CC2CC2CC2CCCC21)C1CCCCC1
Np Classifier Class Daucane sesquiterpenoids
Deep Smiles Occcccc6))C=O)O[C@H]C[C@@]C)O[C@H]3C[C@@][C@@H]8[C@@]O)CC5))CC)C))))C
Heavy Atom Count 27.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC(OC1CC2OC2CC2CCCC21)C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 598.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.8
Gsk 4 400 Rule True
Molecular Formula C22H30O5
Scaffold Graph Node Bond Level O=C(OC1CC2OC2CC2CCCC21)c1ccccc1
Inchi Key NZRACXOBLXBSFK-IVDWBNGSSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 4.0
Synonyms jaeskeanin
Esol Class Moderately soluble
Functional Groups CO, C[C@@H]1O[C@@]1(C)C, cC(=O)OC, cO
Compound Name [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate
Exact Mass 374.209
Formal Charge 0.0
Monoisotopic Mass 374.209
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 374.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3/t16-,17-,18+,20+,21+,22+/m0/s1
Smiles CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)OC(=O)C4=CC=C(C=C4)O)C)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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