[(4aR,7R,7aR)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
PubChem CID: 129317364
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC21CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CCCC=O)OCOC=C[C@@][C@@H]6[C@@]CO3))CC5)OC=O)C))))))O))COC=O)CCC)C))OC=O)CCC)C))))))))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC2CCC3(CO3)C2CO1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4aR,7R,7aR)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O11 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3(CO3)C2CO1 |
| Inchi Key | QPMVBTMUWDUUTJ-KUTRIIDVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | ivhd-valtrate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC1CCC(C)=CO1, CO, COC(C)=O, C[C@@]1(C)CO1 |
| Compound Name | [(4aR,7R,7aR)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Exact Mass | 540.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 540.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19?,22?,23-,25?,26+,27-/m1/s1 |
| Smiles | CC(C)CC(=O)OC1[C@@H]2[C@](CC([C@]23CO3)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/23597199