dimethyl (4aR,5R,5'R,6R,8aS)-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
PubChem CID: 101192570
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | dimethyl (4aR,5R,5'R,6R,8aS)-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUFQZNLYPNBSRV-FQHKNELOSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.577 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.628 |
| Compound Name | dimethyl (4aR,5R,5'R,6R,8aS)-5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.029032806896553 |
| Inchi | InChI=1S/C22H26O7/c1-13-7-9-21(19(24)27-3)15(18(23)26-2)5-4-6-17(21)22(13)11-16(29-20(22)25)14-8-10-28-12-14/h5,8,10,12-13,16-17H,4,6-7,9,11H2,1-3H3/t13-,16-,17+,21-,22-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CCC=C2C(=O)OC)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients