2-Methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol
PubChem CID: 5255901
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| Compound Synonyms | 5,8-Epoxy-7(11),10(14)-guaiadien-8-ol, 2-methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0(1),?]undecan-8-ol, 2-methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Curcuma zedoaria (zedoary) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEBDFZGNZTYPMF-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.544 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.795 |
| Synonyms | 5,8-Epoxy-7(11),10(14)-guaiadien-8-ol, Isocurcumenol |
| Compound Name | 2-Methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6978017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3 |
| Smiles | CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Guaianes |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients