| CAS Number | 87414-49-1 |
| Catalog Number | AG008DL8(AGN-PC-0VDBEC) |
| Chemical Name | Butyrolactone I |
| IUPAC Name | [4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-methyl-5-oxofuran-2-carboxylate |
| InChI | InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-30-23(29)24(3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1 |
| InChI Key | FPVUCBMBMUHRDX-XMMPIXPASA-N |
| MDL Number | MFCD03453074 |
| Molecular Formula | C24H24O7 |
| Molecular Weight | 424.4432 |
| SMILES | O=C1O[C@@](CC2=CC(C/C=C(C)/C)=C(O)C=C2)(C(OC)=O)C(C3=CC=C(O)C=C3)=C1O |
| UNII | HKM4266XIK |
| Synonyms | alpha-oxo-beta-(4-hydroxyphenyl)-gamma-(4-hydroxy-m-3,3-dimethylallylbenzyl)-gamma-methoxycarbonyl-gamma-butyrolactone,
butyrolactone I,
UNII-HKM4266XIK,
HKM4266XIK,
87414-49-1,
AC1MHZBM,
SCHEMBL17508567,
CTK8F8385,
DTXSID50236337,
[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-methyl-5-oxofuran-2-carboxylate,
butyrolactone i,
CID3035414,
2-Furancarboxylic acid, 2,5-dihydro-4-hydroxy-2-((4-hydroxy-3-(3-methyl-2-butenyl)phenyl)methyl)-3-(4-hydroxyphenyl)-5-oxo-, methyl ester,
alpha-Oxo-beta-(4-hydroxyphenyl)-gamma-(4-hydroxy-m-3,3-dimethylallylbenzyl)-gamma-methoxycarbonyl-gamma-butyrolactone,
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| Complexity | 743 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 424.152g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 424.449g/mol |
| Monoisotopic Mass | 424.152g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number