[(1S,6S,7R,7aS)-6-acetyloxy-4-[(2-acetyloxy-3-methylbutanoyl)oxymethyl]spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate
PubChem CID: 11103050
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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 |
| Deep Smiles | CCCCC=O)O[C@@H]OC=CC=C[C@@H][C@][C@@H]95)OC3)))OC=O)C))))))COC=O)CCC)C))OC=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 | 919.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,6S,7R,7aS)-6-acetyloxy-4-[(2-acetyloxy-3-methylbutanoyl)oxymethyl]spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O10 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3(CO3)C2CO1 |
| Inchi Key | XACDKHBZZCTLAX-IPYWJXQPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 1-homoisoacevaltrate |
| 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)-6-acetyloxy-4-[(2-acetyloxy-3-methylbutanoyl)oxymethyl]spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14?,19-,21+,22?,24-,25+/m0/s1 |
| Smiles | CCC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536