NCGC00180744-03_C19H24O6_Naphtho[2,3-b]furan-9(4H)-one, 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)-
PubChem CID: 23843927
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| Compound Synonyms | MEGxp0_001644, ACon0_000313, ACon1_000245, NCGC00180744-01, NCGC00180744-03, BRD-K00864688-001-01-1, NCGC00180744-03_C19H24O6_Naphtho[2,3-b]furan-9(4H)-one, 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)- |
|---|---|
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBUJYYRONHLNQF-JTGGRASYSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 4.0 |
| Compound Name | NCGC00180744-03_C19H24O6_Naphtho[2,3-b]furan-9(4H)-one, 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6606490000000007 |
| Inchi | InChI=1S/C19H24O6/c1-9-8-23-17-14(9)18(25-12(4)21)19(5)10(2)6-7-13(24-11(3)20)15(19)16(17)22/h8,10,13,15,18H,6-7H2,1-5H3/t10-,13-,15-,18+,19+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients