3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-4-hydroxy-7-methoxy-2H-chromen-2-one | SBID = 226 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C20H18O6 | ||
| M / g/mol: | 354.36 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest
- Name: 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-4-hydroxy-7-methoxy-2H-chromen-2-one
- Preferred Abbreviation: 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-4-hydroxy-7-methoxy-2H-chromen-2-onety
- IUPAC Name: 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-4-hydroxy-7-methoxy-2H-chromen-2-one
- CAS:
- CID: -16
- InChiKey: VWYAUGYWGHKEBS-UHFFFAOYSA-N
- InChi: InChI=1S/C20H18O6/c1-3-11-8-13-16(10-15(11)23-2)26-20(22)18(19(13)21)12-4-5-14-17(9-12)25-7-6-24-14/h4-5,8-10,21H,3,6-7H2,1-2H3
- CanoSmiles: COC1=C(CC)C=C2C(OC(C(C3=CC(OCCO4)=C4C=C3)=C2O)=O)=C1
- IsoSmiles: O=C1C(C2=CC=C3OCCOC3=C2)=C(O)C4=C(O1)C=C(OC)C(CC)=C4
