chempirical

(3R,4S,5S)-4-(Benzyloxy)-5-((benzyloxy)methyl)-5-(((tert-butyldiphenylsilyl)oxy)methyl)tetrahydrofuran-2,3-diyl diacetate

C40H46O8SiCAS 1300589-59-6682.88 g/mol

Open in Covalent MOL file
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AcetalEsterEtherSilyl ether

Properties

Molecular formula
C40H46O8Si
Molar mass
682.88 g/mol
Exact mass
682.2962 Da
logP
5.96Crippen estimate
Polar surface area
89.5 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
14
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS number
1300589-59-6
SMILES
CC(=O)O[C@@H]1[C@@H]([C@](OC1OC(=O)C)(COCC2=CC=CC=C2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OCC5=CC=CC=C5
InChIKey
HUTHAPONKRBECK-GXTDHJJKSA-N
InChI
InChI=1S/C40H46O8Si/c1-30(41)46-36-37(44-27-33-20-12-7-13-21-33)40(48-38(36)47-31(2)42,28-43-26-32-18-10-6-11-19-32)29-45-49(39(3,4)5,34-22-14-8-15-23-34)35-24-16-9-17-25-35/h6-25,36-38H,26-29H2,1-5H3/t36-,37+,38?,40+/m1/s1

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Work with (3R,4S,5S)-4-(Benzyloxy)-5-((benzyloxy)methyl)-5-(((tert-butyldiphenylsilyl)oxy)methyl)tetrahydrofuran-2,3-diyl diacetate

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

4-C-(Hydroxymethyl)-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-erythro-pentofuranose63593-03-338 % similar Benzyl acetate140-11-433 % similar 1-Phenyl-2-propanol acetate2114-33-233 % similar 1,2-O-(1-Methylethylidene)-3,5,6-tris-O-(phenylmethyl)-α-D-glucofuranose53928-30-632 % similar 1,3,4,6-Tetra-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranose10022-13-631 % similar 2,3,4,6-Tetra-O-benzyl-D-glucono-1,5-lactone13096-62-331 % similar Dimethylbenzylcarbinyl acetate151-05-331 % similar Phenethyl acetate103-45-731 % similar

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

Elsewhere

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