Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-
Basic information
- CAS
69091-17-4- Standard SMILES
CC(=O)OC(C)(C)CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O- InChIKey
BQSAGDWOHVQNFB-SFHVURJKSA-N- Molecular formula
- C23H26O8
- Average molar mass
- 430.4 g/mol
- Monoisotopic mass
- 430.16276778
Names & identifiers
- Preferred name
- Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-
- IUPAC
- [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate
- English name
- 3-(Acetyloxy)-3-methylbutanoic acid (1S)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
- Molecular formula
- C23H26O8
- Molecular weight
- 430.45
Names & synonyms
69091-17-4[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoateDTXSID60219131Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) 3-acetyloxy-3-methylbutanoateRefChem:122093DTXCID80141622beta-Acetoxyisovalerylalkannin(1S)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-(acetyloxy)-3-methylbutanoate(S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-acetoxy-3-methylbutanoate|A-acetoxy isovaleryl alkanninAcetoxyisovalerylshikonin, |A-
Show more names
β-Acetoxyisovalerylshikoninβ-AcetoxyisovalerylshikoninAlkannin Impurity 2acetoxyisovalerylalkanninb-AcetoxyisovalerylalkanninBQSAGDWOHVQNFB-SFHVURJKSA-N
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 802
Physicochemical properties
- Boiling point
- 583.6 · 583.6±50.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 7.07 · 7.07±0.20(Predicted)
- color
- Red
Chemistry & industry
Applications
UsesBeta-Acetoxyisovalerylshikonin is a naphthoquinone derivative isolated from Arnebia euchroma[1][2].
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Compound notes
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