| CAS Number | 52387-15-2 |
| Catalog Number | AG003BNW(AGN-PC-0SCMBX) |
| Chemical Name | (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-methylbutanoate |
| IUPAC Name | [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate |
| InChI | InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3 |
| InChI Key | ODQATBANLZCROD-UHFFFAOYSA-N |
| MDL Number | MFCD00142946 |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.4117 |
| SMILES | CCC(C(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)C/C=C(\C)/C)C |
| Synonyms | (2-Methylbutyryl)shikonin,
52387-15-2,
(2-METHYL-N-BUTYRYL)SHIKONIN,
SCHEMBL4276844,
(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-methylbutanoate,
M1028,
I14-102705,
5,8-Dihydroxy-2-[1-(2-methylbutyryloxy)-4-methyl-3-pentenyl]-1,4-naphthalenedione,
alpha-methyl-n-butylshikonin,
AIDS094453,
CID10429346,
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| Complexity | 658 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 372.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 372.417g/mol |
| Monoisotopic Mass | 372.157g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number