(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol

C38H74O16Si2 — CID 58961505

IUPAC(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol
SMILESC=CCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)C(OCCC[Si](OCC)(OCC)OCC)[C@H](C)O[C@@H]2COCCC[Si](OCC)(OCC)OCC)C(OCC=C)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C38H74O16Si2/c1-11-21-42-27-30-35(41-10)33(40)37(44-22-12-2)38(53-30)54-36-31(28-43-23-19-25-55(46-13-3,47-14-4)48-15-5)52-29(9)34(32(36)39)45-24-20-26-56(49-16-6,50-17-7)51-18-8/h11-12,29-40H,1-2,13-28H2,3-10H3/t29-,30+,31+,32+,33-,34?,35+,36+,37?,38-/m0/s1
InChIKeyMHWCGGVPYJAUPV-BELTYKGGSA-N
MW843.17 g/mol
LogP3.67
Rot. Bonds33

About (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol

(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol (PubChem CID 58961505) has the molecular formula C38H74O16Si2 and a molecular weight of 843.17 g/mol. Its IUPAC name is (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol
PubChem CID58961505
Molecular FormulaC38H74O16Si2
Molecular Weight843.17 g/mol
Exact Mass842.45
IUPAC Name(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol
SMILESC=CCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)C(OCCC[Si](OCC)(OCC)OCC)[C@H](C)O[C@@H]2COCCC[Si](OCC)(OCC)OCC)C(OCC=C)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C38H74O16Si2/c1-11-21-42-27-30-35(41-10)33(40)37(44-22-12-2)38(53-30)54-36-31(28-43-23-19-25-55(46-13-3,47-14-4)48-15-5)52-29(9)34(32(36)39)45-24-20-26-56(49-16-6,50-17-7)51-18-8/h11-12,29-40H,1-2,13-28H2,3-10H3/t29-,30+,31+,32+,33-,34?,35+,36+,37?,38-/m0/s1
InChIKeyMHWCGGVPYJAUPV-BELTYKGGSA-N
XLogP3.67
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.17
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol?
The IUPAC name of (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol (CID 58961505) is (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol?
The canonical SMILES for (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol is C=CCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)C(OCCC[Si](OCC)(OCC)OCC)[C@H](C)O[C@@H]2COCCC[Si](OCC)(OCC)OCC)C(OCC=C)[C@@H](O)[C@@H]1OC.
What is the InChIKey of (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol?
The InChIKey is MHWCGGVPYJAUPV-BELTYKGGSA-N. The full InChI is InChI=1S/C38H74O16Si2/c1-11-21-42-27-30-35(41-10)33(40)37(44-22-12-2)38(53-30)54-36-31(28-43-23-19-25-55(46-13-3,47-14-4)48-15-5)52-29(9)34(32(36)39)45-24-20-26-56(49-16-6,50-17-7)51-18-8/h11-12,29-40H,1-2,13-28H2,3-10H3/t29-,30+,31+,32+,33-,34?,35+,36+,37?,38-/m0/s1.
What are the key properties of (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol?
(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol has a molecular weight of 843.17 g/mol, XLogP of 3.67, 33 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-3-(3-triethoxysilylpropoxy)-6-(3-triethoxysilylpropoxymethyl)oxan-4-ol is sourced from PubChem (CID 58961505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).