Chaihunaphthone
PubChem CID: 323456
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| Compound Synonyms | Chaihunaphthone, 6258-43-1, NSC283809, NSC 283809, 89YU6S2X17, UNII-89YU6S2X17, NSC-283809, 4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho(2,3-c)furan-1(3H)-one, 4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-one, DTXSID20211616, 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one, Naphtho(2,3-c)furan-1(3H)-one, 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-, NAPHTHO(2,3-C)FURAN-1(3H)-ONE, 5,6,7-TRIMETHOXY-4-(3,4-(METHYLENEDIOXY)PHENYL)-, 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3H-benzo(f)(2)benzofuran-1-one, SCHEMBL14252990, DTXCID50134107, DS-005001, 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3H-benzo[f]isobenzofuran-1-one, 4-(Benzo[d][1,3]dioxol-5-yl)-5,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVORHOLLLQETHK-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -5.737 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.26 |
| Compound Name | Chaihunaphthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.917925662068966 |
| Inchi | InChI=1S/C22H18O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-8H,9-10H2,1-3H3 |
| Smiles | COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients