1H,10H-Furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,11,12,12a-hexahydro-4a-methyl-, (3R,4aR,4bS,10aS,12aS)-
PubChem CID: 145952768
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| Compound Synonyms | CHEMBL4168251, AKOS040747101, 1H,10H-Furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,11,12,12a-hexahydro-4a-methyl-, (3R,4aR,4bS,10aS,12aS)- |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,7R,9R,10S)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-11,13-diene-5,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CREOMRQYELECKQ-BYYUCUBISA-N |
| Fcsp3 | 0.5 |
| Logs | -4.601 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.398 |
| Compound Name | 1H,10H-Furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,11,12,12a-hexahydro-4a-methyl-, (3R,4aR,4bS,10aS,12aS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8152250000000003 |
| Inchi | InChI=1S/C20H20O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-4,6,8,10,13,15-16H,5,7,9,11H2,1H3/t13-,15-,16+,19+,20-/m1/s1 |
| Smiles | C[C@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2C=CC=C3C(=O)OC4)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients