chempirical

Picrocrocin

C16H26O7CAS 138-55-6330.38 g/mol

Open in Covalent MOL file
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AcetalAlcoholAldehydeAlkeneEther

Properties

Molecular formula
C16H26O7
Molar mass
330.38 g/mol
Exact mass
330.1679 Da
Melting point
196 °C
logP
-0.49Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
4
Stereocentres
R, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
138-55-6
SMILES
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIKey
WMHJCSAICLADIN-WYWSWGBSSA-N
InChI
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-
  • 1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (R)-
  • (4R)-4-(β-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
  • Saffron-bitter
  • Picrocrocine

Work with Picrocrocin

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

Similar compounds

Glucosylglycerol22160-26-546 % similar Trehalose99-20-743 % similar α-D-Glucopyranosyl α-D-glucopyranoside dihydrate6138-23-440 % similar Methyl β-D-galactopyranoside1824-94-839 % similar Methyl-α-D-galactose3396-99-439 % similar Methyl α-D-mannopyranoside617-04-939 % similar Methyl β-D-glucopyranoside709-50-239 % similar Methyl α-D-glucopyranoside97-30-339 % similar

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

Same formula

Tetraethylene glycol dimethacrylate109-17-1

Elsewhere

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