(2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol

C36H82O30Si9 — CID 123999245

IUPAC(2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol
SMILESC=CCOC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](OCCC[Si](O[Si](C)(O)O)(O[Si](C)(O)O)O[Si](C)(O)O[Si](O)(O)CC(=C)C)[C@H](C)O[C@@H]2COCCC[Si](O[Si](C)(O)O)(O[Si](C)(O)O)O[Si](C)(O)O)[C@H](OCC=C)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C36H82O30Si9/c1-13-17-53-23-28-33(52-6)31(38)35(55-18-14-2)36(58-28)59-34-29(24-54-19-15-21-74(60-67(7,39)40,61-68(8,41)42)62-69(9,43)44)57-27(5)32(30(34)37)56-20-16-22-75(63-70(10,45)46,64-71(11,47)48)66-72(12,49)65-73(50,51)25-26(3)4/h13-14,27-51H,1-3,15-25H2,4-12H3/t27-,28+,29+,30+,31-,32-,33+,34+,35+,36?,72?/m0/s1
InChIKeyRYHSOYPCPXPUBA-NDRVGAIDSA-N
MW1247.80 g/mol
LogP-4.60
Rot. Bonds37

About (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol

(2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol (PubChem CID 123999245) has the molecular formula C36H82O30Si9 and a molecular weight of 1247.80 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol
PubChem CID123999245
Molecular FormulaC36H82O30Si9
Molecular Weight1247.80 g/mol
Exact Mass1246.28
IUPAC Name(2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol
SMILESC=CCOC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](OCCC[Si](O[Si](C)(O)O)(O[Si](C)(O)O)O[Si](C)(O)O[Si](O)(O)CC(=C)C)[C@H](C)O[C@@H]2COCCC[Si](O[Si](C)(O)O)(O[Si](C)(O)O)O[Si](C)(O)O)[C@H](OCC=C)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C36H82O30Si9/c1-13-17-53-23-28-33(52-6)31(38)35(55-18-14-2)36(58-28)59-34-29(24-54-19-15-21-74(60-67(7,39)40,61-68(8,41)42)62-69(9,43)44)57-27(5)32(30(34)37)56-20-16-22-75(63-70(10,45)46,64-71(11,47)48)66-72(12,49)65-73(50,51)25-26(3)4/h13-14,27-51H,1-3,15-25H2,4-12H3/t27-,28+,29+,30+,31-,32-,33+,34+,35+,36?,72?/m0/s1
InChIKeyRYHSOYPCPXPUBA-NDRVGAIDSA-N
XLogP-4.60
TPSA441.90 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.80
LogP ≤ 5-4.60
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

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,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol?
The IUPAC name of (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol (CID 123999245) is (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol is C=CCOC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](OCCC[Si](O[Si](C)(O)O)(O[Si](C)(O)O)O[Si](C)(O)O[Si](O)(O)CC(=C)C)[C@H](C)O[C@@H]2COCCC[Si](O[Si](C)(O)O)(O[Si](C)(O)O)O[Si](C)(O)O)[C@H](OCC=C)[C@@H](O)[C@@H]1OC.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol?
The InChIKey is RYHSOYPCPXPUBA-NDRVGAIDSA-N. The full InChI is InChI=1S/C36H82O30Si9/c1-13-17-53-23-28-33(52-6)31(38)35(55-18-14-2)36(58-28)59-34-29(24-54-19-15-21-74(60-67(7,39)40,61-68(8,41)42)62-69(9,43)44)57-27(5)32(30(34)37)56-20-16-22-75(63-70(10,45)46,64-71(11,47)48)66-72(12,49)65-73(50,51)25-26(3)4/h13-14,27-51H,1-3,15-25H2,4-12H3/t27-,28+,29+,30+,31-,32-,33+,34+,35+,36?,72?/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol?
(2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol has a molecular weight of 1247.80 g/mol, XLogP of -4.60, 37 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-[3-[[[dihydroxy(2-methylprop-2-enyl)silyl]oxy-hydroxy-methylsilyl]oxy-bis[[dihydroxy(methyl)silyl]oxy]silyl]propoxy]-5-[(3R,4S,5S,6R)-4-hydroxy-5-methoxy-3-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-2-methyl-6-[3-tris[[dihydroxy(methyl)silyl]oxy]silylpropoxymethyl]oxan-4-ol is sourced from PubChem (CID 123999245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).