[(1S,7S)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 4-methylpentanoate
PubChem CID: 5316745
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,7S)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDJOWZMGMPKRHV-NNURWLDMSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -3.741 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.126 |
| Compound Name | [(1S,7S)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 4-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.423705400000002 |
| Inchi | InChI=1S/C23H34O8/c1-13(2)6-7-19(25)31-22-21-17(9-18(30-15(5)24)23(21)12-29-23)16(11-28-22)10-27-20(26)8-14(3)4/h11,13-14,17-18,21-22H,6-10,12H2,1-5H3/t17?,18?,21?,22-,23-/m0/s1 |
| Smiles | CC(C)CCC(=O)O[C@H]1C2C(CC([C@@]23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients