methyl (1R,4Z,7S,9S,10S)-9-[(2R)-2-methylbutanoyl]oxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 163013029
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,4Z,7S,9S,10S)-9-[(2R)-2-methylbutanoyl]oxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQZKLRWWSFIKGA-UYVQBUFYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.667 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.686 |
| Compound Name | methyl (1R,4Z,7S,9S,10S)-9-[(2R)-2-methylbutanoyl]oxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.336813800000002 |
| Inchi | InChI=1S/C26H40O7/c1-8-17(5)23(27)31-15-26-21(33-26)13-12-19(25(29)30-7)10-11-20(16(3)4)14-22(26)32-24(28)18(6)9-2/h10,17-18,20-22H,3,8-9,11-15H2,1-2,4-7H3/b19-10-/t17-,18-,20+,21-,22+,26+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OC[C@@]12[C@H](O1)CC/C(=C/C[C@@H](C[C@@H]2OC(=O)[C@H](C)CC)C(=C)C)/C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knema Globularia (Plant) Rel Props:Source_db:cmaup_ingredients