(4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-4a,5,6,9,10,10a-hexahydro-1H-pyrano[4,3-f]chromen-2-one
PubChem CID: 15543017
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-4a,5,6,9,10,10a-hexahydro-1H-pyrano[4,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQWXIOITDURSCC-CZAUZLFCSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.525 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.555 |
| Compound Name | (4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-4a,5,6,9,10,10a-hexahydro-1H-pyrano[4,3-f]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9104652 |
| Inchi | InChI=1S/C19H30O3/c1-7-17(4)10-8-14-18(5)12-15(20)21-16(2,3)13(18)9-11-19(14,6)22-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17+,18-,19+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@H]3[C@]2(CC(=O)OC3(C)C)C)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients