3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
PubChem CID: 500095
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| Compound Synonyms | 3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one, Oprea1_476258, MLS000071950, CHEMBL1595442, SCHEMBL25272092, CHEBI:181329, XYYAFLHHHZVPRN-UHFFFAOYSA-N, HMS2303P10, 3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one, AKOS000635151, SMR000009046, DB-050216, NS00067870, SR-01000315748, SR-01000315748-1, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethylphthalide, 3-(3-furyl)-3a,7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one, 3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one, 3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one #, 3-(uran-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzouran-1-one, Isobenzofuran-1(3H)-one, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)- (9CI) |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P02791, P51450, P10253, P80244, Q13148 |
| Iupac Name | 3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT210, NPT60 |
| Xlogp | 2.5 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYYAFLHHHZVPRN-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.857 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.396 |
| Compound Name | 3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9878768588235296 |
| Inchi | InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3 |
| Smiles | CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all