(1R,9R,11R,12S)-6,11-dihydroxy-13,13-dimethyl-5-propan-2-yl-8,10-dioxatetracyclo[7.7.0.01,12.02,7]hexadeca-2(7),3,5-triene-3-carbaldehyde
PubChem CID: 101982319
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCCC312 |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | O=CcccCC)C))ccc6[C@@]CCCC[C@@H]6[C@@H]O[C@H]9O%12)))O)))C)C))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1OCC3CCCCC312 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,9R,11R,12S)-6,11-dihydroxy-13,13-dimethyl-5-propan-2-yl-8,10-dioxatetracyclo[7.7.0.01,12.02,7]hexadeca-2(7),3,5-triene-3-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1OCC3CCCCC231 |
| Inchi Key | DBFDSPQZBUTQDD-XFKSJGNHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cariocal |
| Esol Class | Moderately soluble |
| Functional Groups | cC=O, cO, cO[C@H]1CC[C@H](O)O1 |
| Compound Name | (1R,9R,11R,12S)-6,11-dihydroxy-13,13-dimethyl-5-propan-2-yl-8,10-dioxatetracyclo[7.7.0.01,12.02,7]hexadeca-2(7),3,5-triene-3-carbaldehyde |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O5/c1-10(2)12-8-11(9-21)13-15(14(12)22)24-18-20(13)7-5-6-19(3,4)16(20)17(23)25-18/h8-10,16-18,22-23H,5-7H2,1-4H3/t16-,17+,18+,20-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1)C=O)[C@@]34CCCC([C@@H]3[C@@H](O[C@H]4O2)O)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138