(1R,2R,6S,9R,11S)-2-hydroxy-9,11,14,14-tetramethyl-6-phenyl-7,12-dioxatetracyclo[7.4.1.02,11.03,8]tetradec-3(8)-ene-4,10-dione
PubChem CID: 101324818
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C3CC4CCC(C3C)C4C12 |
| Deep Smiles | O=CC[C@H]OC=C6[C@]O)[C@@H]C[C@@]6C)C=O)[C@@]6C)OC7)))))C)C)))))))cccccc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C3CC4COC(C3O)C4C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,6S,9R,11S)-2-hydroxy-9,11,14,14-tetramethyl-6-phenyl-7,12-dioxatetracyclo[7.4.1.02,11.03,8]tetradec-3(8)-ene-4,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H24O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)OC2=C1C1C3COC1C(=O)C2C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZANVYUIDHOMEY-VTKNXMALSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.865 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.521 |
| Synonyms | louisfieserone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=C(C)C(=O)CCO1, CO, COC |
| Compound Name | (1R,2R,6S,9R,11S)-2-hydroxy-9,11,14,14-tetramethyl-6-phenyl-7,12-dioxatetracyclo[7.4.1.02,11.03,8]tetradec-3(8)-ene-4,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1425042444444444 |
| Inchi | InChI=1S/C22H24O5/c1-19(2)15-11-26-21(4)18(24)20(19,3)17-16(22(15,21)25)13(23)10-14(27-17)12-8-6-5-7-9-12/h5-9,14-15,25H,10-11H2,1-4H3/t14-,15-,20+,21+,22+/m0/s1 |
| Smiles | C[C@]12C3=C(C(=O)C[C@H](O3)C4=CC=CC=C4)[C@@]5([C@H](C1(C)C)CO[C@@]5(C2=O)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Indigofera Oblongifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Indigofera Suffruticosa (Plant) Rel Props:Reference:ISBN:9788185042084