3,11-Dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c]oxacycloundecin-6-one
PubChem CID: 497205
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| Compound Synonyms | 3,11-Dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c]oxacycloundecin-6-one, (1R)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one, CHEBI:69074, DTXSID60993601, AKOS030231515, (1R)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.0(2),?]pentadeca-2(6),3,8,12(15)-tetraen-13-one, 6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R)- |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWCKQMHMTSRRAA-CYBMUJFWSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3,11-Dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c]oxacycloundecin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2485535555555556 |
| Inchi | InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/t13-/m1/s1 |
| Smiles | CC1=CCCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients