2-(2-Oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate
PubChem CID: 5316020
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| Compound Synonyms | (S)-Columbianetin acetate, Compound NP-013129, CHEBI:182216, 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate, AKOS040738991, 2-(2-oxo-8,9-dihydrouro[2,3-h]chromen-8-yl)propan-2-yl acetate |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQTTZQQJJBEAIM-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (S)-Columbianetin acetic acid, 2-{2-oxo-2H,8H,9H-furo[2,3-H]chromen-8-yl}propan-2-yl acetic acid |
| Compound Name | 2-(2-Oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.285834752380952 |
| Inchi | InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3 |
| Smiles | CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Angular furanocoumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients