(3S,4S)-4-[(R)-(7-hydroxy-1,3-benzodioxol-5-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
PubChem CID: 162902102
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S)-4-[(R)-(7-hydroxy-1,3-benzodioxol-5-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGAANQSMHDUWGU-CRPGXEFLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.21 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.233 |
| Compound Name | (3S,4S)-4-[(R)-(7-hydroxy-1,3-benzodioxol-5-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.443581496551725 |
| Inchi | InChI=1S/C21H20O8/c1-10-13(7-25-21(10)23)18(11-3-14(22)19-16(5-11)26-8-28-19)12-4-15(24-2)20-17(6-12)27-9-29-20/h3-6,10,13,18,22H,7-9H2,1-2H3/t10-,13+,18+/m0/s1 |
| Smiles | C[C@H]1[C@@H](COC1=O)[C@H](C2=CC(=C3C(=C2)OCO3)O)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients