methyl (1R,4E,7S,9S,10S)-9-acetyloxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 163062734
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4E,7S,9S,10S)-9-acetyloxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQECCMSXKPVNCN-XUVJWLLFSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.531 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.836 |
| Compound Name | methyl (1R,4E,7S,9S,10S)-9-acetyloxy-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 | 422.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.325911600000001 |
| Inchi | InChI=1S/C23H34O7/c1-7-15(4)21(25)28-13-23-19(30-23)11-10-17(22(26)27-6)8-9-18(14(2)3)12-20(23)29-16(5)24/h8,15,18-20H,2,7,9-13H2,1,3-6H3/b17-8+/t15-,18+,19-,20+,23+/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)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