(1S,8S,9R,10S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
PubChem CID: 10642894
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| Compound Synonyms | CHEMBL3577188 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,9R,10S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMBFNOIPGQFDTB-IZYYGPHGSA-N |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1S,8S,9R,10S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.782030644444445 |
| Inchi | InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@]2(C[C@@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ocotea Bullata (Plant) Rel Props:Source_db:cmaup_ingredients