methyl (1aR,3aS,4R,5R,5'S,7R,7aS,7bS)-7-acetyloxy-5'-(furan-3-yl)-5,7a-dimethyl-2'-oxospiro[2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxolane]-7b-carboxylate
PubChem CID: 101926685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1aR,3aS,4R,5R,5'S,7R,7aS,7bS)-7-acetyloxy-5'-(furan-3-yl)-5,7a-dimethyl-2'-oxospiro[2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxolane]-7b-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOQMXORMRSBKNO-VBSKGAILSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.543 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.492 |
| Compound Name | methyl (1aR,3aS,4R,5R,5'S,7R,7aS,7bS)-7-acetyloxy-5'-(furan-3-yl)-5,7a-dimethyl-2'-oxospiro[2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxolane]-7b-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8100626387096774 |
| Inchi | InChI=1S/C23H28O8/c1-12-9-18(29-13(2)24)21(3)16(5-6-17-23(21,31-17)20(26)27-4)22(12)10-15(30-19(22)25)14-7-8-28-11-14/h7-8,11-12,15-18H,5-6,9-10H2,1-4H3/t12-,15+,16+,17-,18-,21+,22-,23+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]5[C@]2(O5)C(=O)OC)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Lechleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all