(1R,3R,5R,8R,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol
PubChem CID: 11336586
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| Compound Synonyms | SCHEMBL20972364, CHEBI:232368 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCC4(CCCCC4C2)CC3C1 |
| Deep Smiles | CC=C)[C@@H]CC[C@][C@]C6)O)O[C@]CC6))[C@@]O6)O)C[C@@H]CC6))C=C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dioxanes |
| Scaffold Graph Node Level | C1CCC23CCC4(CCCCC4O2)OC3C1 |
| Classyfire Subclass | 1,4-dioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,5R,8R,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | C1CCC23CCC4(CCCCC4O2)OC3C1 |
| Inchi Key | WNSFNRZOIJSTPM-BZIXAJQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cymbodiacetal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C[C@@](C)(O)OC |
| Compound Name | (1R,3R,5R,8R,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| 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/C20H30O4/c1-13(2)15-5-7-17-9-10-18(23-19(17,21)11-15)8-6-16(14(3)4)12-20(18,22)24-17/h15-16,21-22H,1,3,5-12H2,2,4H3/t15-,16-,17-,18-,19-,20-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]23CC[C@@]4(CC[C@H](C[C@]4(O2)O)C(=C)C)O[C@@]3(C1)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 Cymbopogon Martini (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138