chempirical

(2Z)-2-[(4S,6R)-4-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

C14H19NO7CAS 67765-58-6313.31 g/mol

Open in Covalent MOL file
NOOOHHOHOOHHO
AcetalAlcoholAlkeneEtherNitrile

Properties

Molecular formula
C14H19NO7
Molar mass
313.31 g/mol
Exact mass
313.1162 Da
logP
-2.06Crippen estimate
Polar surface area
143.4 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
3
Stereocentres
S, R, R, R, S, S, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES 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
67765-58-6
SMILES
C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChIKey
UTHVFIKQCUKKQW-YIVVZXMPSA-N
InChI
InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Menisdaurin

Work with (2Z)-2-[(4S,6R)-4-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

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

Lithospermoside63492-69-369 % similar Glucosylglycerol22160-26-546 % similar Trehalose99-20-745 % similar α-D-Glucopyranosyl α-D-glucopyranoside dihydrate6138-23-443 % similar (2Rs)-lotaustralin1973415-50-740 % similar Methyl beta-D-galactopyranoside1824-94-839 % similar Methyl alpha-D-galactopyranoside3396-99-439 % similar Methyl alpha-D-mannopyranoside617-04-939 % similar

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

Same formula

2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin60835-69-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook