chempirical

Alkannin

C16H16O5CAS 517-88-4288.30 g/mol

Open in Covalent MOL file
HOOOHHOO
AlcoholAlkeneKetonePhenol

Properties

Molecular formula
C16H16O5
Molar mass
288.30 g/mol
Exact mass
288.0998 Da
Melting point
149 °C
logP
2.12Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
517-88-4
SMILES
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey
NEZONWMXZKDMKF-JTQLQIEISA-N
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-
  • 1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-
  • 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-
  • 1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-pentenyl]-
  • 5,8-Dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-1,4-naphthalenedione
  • C.I. 75530
  • Anchusin
  • C.I. Natural red 20
  • Alkanet extract
  • Anchusa acid
  • Alkanna red
  • (-)-Alkannin
  • NSC 94524

Work with Alkannin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Shikonin517-89-5Enantiomer

Similar compounds

Acetylshikonin24502-78-171 % similar Beta,beta-Dimethylacrylshikonin24502-79-269 % similar Deoxyshikonin43043-74-958 % similar Plumbagin481-42-540 % similar Naphthazarin475-38-739 % similar Isobavachalcone20784-50-335 % similar 2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone14918-69-534 % similar Demethylsuberosin21422-04-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Columbianetin acetate23180-65-6

Elsewhere

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