chempirical

Monotropein

C16H22O11CAS 5945-50-6390.34 g/mol

Open in Covalent MOL file
OHOOOOOHOHHOHOOHHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C16H22O11
Molar mass
390.34 g/mol
Exact mass
390.1162 Da
Melting point
170–173 °C
logP
-3.35Crippen estimate
Polar surface area
186.4 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
5
Stereocentres
S, S, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
5945-50-6
SMILES
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO
InChIKey
HPWWQPXTUDMRBI-NJPMDSMTSA-N
InChI
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, (1S,4aS,7R,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, [1S-(1α,4aα,7β,7aα)]-
  • (1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid
  • Monotropeine
  • NSC 291303
  • NSC 88926

Work with Monotropein

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

Gardenoside24512-62-777 % similar Geniposidic acid27741-01-154 % similar Loganic acid22255-40-951 % similar Verbenalin548-37-844 % similar Secoxyloganin58822-47-244 % similar (-)-Sweroside14215-86-244 % similar Catalpol2415-24-943 % similar Geniposide24512-63-843 % similar

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

Same formula

2,3,4,5,6-Penta-O-acetyl-D-glucose3891-59-6 Penta-O-acetyl-α-D-galactopyranose4163-59-1 β-D-Galactose pentaacetate4163-60-4 α-D-Mannose pentaacetate4163-65-9 Penta-O-acetyl-α-D-glucopyranose604-68-2 β-D-Glucose pentaacetate604-69-3 Glucose pentaacetate83-87-4

Elsewhere

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