β,β-Dimethylacrylshikonin
Properties
- Molecular formula
- C21H22O6
- Molar mass
- 370.40 g/mol
- Exact mass
- 370.1416 Da
- logP
- 3.64Crippen estimate
- Polar surface area
- 100.9 Ų
- H-bond donors / acceptors
- 2 / 6
- Rotatable bonds
- 5
- Stereocentres
- Rin SMILES atom order
Identifiers
CAS number
24502-79-2SMILES
CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=OInChIKey
BATBOVZTQBLKIL-QGZVFWFLSA-NInChI
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester
- 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-
- 2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
- Shikonin β,β-dimethylacrylate
- Isoarnebin I
- [(1R)-1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Work with β,β-Dimethylacrylshikonin
Similar compounds
Acetylshikonin24502-78-179 % similar
Alkannin517-88-469 % similar
Shikonin517-89-569 % similar
Deoxyshikonin43043-74-952 % similar
Plumbagin481-42-538 % similar
Naphthazarin475-38-734 % similar
Isobavachalcone20784-50-332 % similar
Xanthohumol6754-58-131 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds