Baldrinal
PubChem CID: 159846
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| Compound Synonyms | Baldrinal, 18234-46-3, (7-Formylcyclopenta[c]pyran-4-yl)methyl acetate, CCRIS 2663, BRN 5942017, Cyclopenta[c]pyran-7-carboxaldehyde, 4-[(acetyloxy)methyl]-, 4-(Hydroxymethyl)cyclopenta(c)pyran-7-carboxaldehyde acetate, Cyclopenta(c)pyran-7-carboxaldehyde, 4-((acetyloxy)methyl)-, DTXSID60171285, Cyclopenta(c)pyran-7-carboxaldehyde, 4-(hydroxymethyl)-, acetate, Cyclopenta[c]pyran-7-carboxaldehyde, 4-(hydroxymethyl)-, acetate, (7-formylcyclopenta(c)pyran-4-yl)methyl acetate, DTXCID4093776, SCHEMBL11487523, CHEBI:80746, HY-N2401, AKOS015896843, AC-34191, DA-61484, MS-23201, XB178325, CS-0022603, NS00094743, (7-Formylcyclopenta[c]pyran-4-yl)methylacetate, (7-Formylcyclopenta[c]pyran-4-yl)methyl acetate #, Q27149799, Cyclopenta(c)pyran-7-carboxaldehyde, 4-((acetyloxy)methyl)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | O=Ccccc-c5cocc6COC=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCOCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-formylcyclopenta[c]pyran-4-yl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O4 |
| Scaffold Graph Node Bond Level | c1cc2ccocc-2c1 |
| Inchi Key | QIUOVIRIFZOCLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | baldrinal |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cC=O, coc |
| Compound Name | Baldrinal |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3 |
| Smiles | CC(=O)OCC1=COC=C2C1=CC=C2C=O |
| 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