(3R)-7-Methoxy-1,2-didehydrocrinan-3-ol
PubChem CID: 627287
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| Compound Synonyms | (3R)-7-Methoxy-1,2-didehydrocrinan-3-ol, 7-Methoxy-1,2-didehydrocrinan-3-ol, (3.alpha.)-, Crinan-3-ol, 1,2-didehydro-7-methoxy-, (3.alpha.)- |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C17H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXTCKUJRGBGTEH-UHFFFAOYSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3R)-7-Methoxy-1,2-didehydrocrinan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9025385818181824 |
| Inchi | InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3 |
| Smiles | COC1=C2CN3CCC4(C3CC(C=C4)O)C2=CC5=C1OCO5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients