(3S,4S)-3-(hydroxymethyl)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 163028964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S)-3-(hydroxymethyl)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQWLRAUXZRVNAY-SXGZJXTBSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.157 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.573 |
| Compound Name | (3S,4S)-3-(hydroxymethyl)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.304202400000001 |
| Inchi | InChI=1S/C23H26O9/c1-26-16-5-12(6-17(27-2)21(16)29-4)20(15-10-30-23(25)14(15)9-24)13-7-18(28-3)22-19(8-13)31-11-32-22/h5-8,14-15,20,24H,9-11H2,1-4H3/t14-,15-,20+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)[C@@H]([C@@H]3COC(=O)[C@@H]3CO)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| 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