[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate
PubChem CID: 11762744
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC21CC1 |
| Np Classifier Class | Iridoids monoterpenoids, Wax monoesters |
| Deep Smiles | CCCCC=O)O[C@@H]OC=CC=C[C@@H][C@@][C@@H]95)CO3)))OC=O)CCOC=O)C)))C)C))))))))COC=O)C)))))))))))C |
| Heavy Atom Count | 35.0 |
| 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 | 933.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O10 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3(CO3)C2CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJEWSMDVLSEWAR-OPTATRBJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.68 |
| Logs | -3.979 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.226 |
| Synonyms | 1-homoacevaltrate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(=O)O[C@H]1CC(=CC)C(C)=CO1, COC(C)=O, C[C@]1(C)CO1 |
| Compound Name | [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9145294000000024 |
| Inchi | InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14?,19-,22+,23-,25+/m0/s1 |
| Smiles | CCC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all