13-Hydroxy-12,14-dimethyl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
PubChem CID: 14193942
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-hydroxy-12,14-dimethyl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVBFRYCGWYXLGF-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.535 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.494 |
| Compound Name | 13-Hydroxy-12,14-dimethyl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.063035999999999 |
| Inchi | InChI=1S/C17H12O3/c1-8-11-7-6-10-4-3-5-12-13(10)14(11)16(20-17(12)19)9(2)15(8)18/h3-7,18H,1-2H3 |
| Smiles | CC1=C2C=CC3=C4C2=C(C(=C1O)C)OC(=O)C4=CC=C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients