(3aS,4R,5Z,9E,11aS)-3a,4,7,8,11,11a-Hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylenecyclodeca[b]furan-2(3H)-one
PubChem CID: 5281424
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| Compound Synonyms | Artemisiifolin, 26931-87-3, (3aS,4R,5Z,9E,11aS)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one, Artemisulfolin, ARTEMISIIFOLINE, (3aS,4R,5Z,9E,11aS)-3a,4,7,8,11,11a-Hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylenecyclodeca[b]furan-2(3H)-one, C09304, (3aS,4R,5Z,9E,11aS)-3a,4,7,8,11,11a-Hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylenecyclodeca(b)furan-2(3H)-one, CHEBI:2851, DTXSID901104448, NSC177852, Q27105848, Cyclodeca[b]furan-2(3H)-one,4,7,8,11,11a-hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylene-, [3aS-(3aR*,4S*,5Z,9E,11aR*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC/C=C[C@@H]O)[C@H][C@H]C/C=C/CC%10)))/C)))OC=O)C5=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4R,5Z,9E,11aS)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC=CCCC=CCC12 |
| Inchi Key | WMFCEEAYDCXJCA-MRPJSKIDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | artemisiifolin |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O, CO |
| Compound Name | (3aS,4R,5Z,9E,11aS)-3a,4,7,8,11,11a-Hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylenecyclodeca[b]furan-2(3H)-one |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Reference:ISBN:9788172360481