(2S)-2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dihydrochromen-4-one
PubChem CID: 13988909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XALHUODREZHGDY-AWEZNQCLSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -5.883 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.109 |
| Compound Name | (2S)-2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7233840000000007 |
| Inchi | InChI=1S/C18H16O6/c1-20-16-6-11-12(19)7-14(24-15(11)8-17(16)21-2)10-3-4-13-18(5-10)23-9-22-13/h3-6,8,14H,7,9H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients