[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate

C42H79O14PSi6 — CID 102339417

IUPAC[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate
SMILESC[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C42H79O14PSi6/c1-58(2,3)51-35-33(29-43)46-41(39(55-62(13,14)15)37(35)53-60(7,8)9)48-42-40(56-63(16,17)18)38(54-61(10,11)12)36(52-59(4,5)6)34(47-42)30-45-57(44,49-31-25-21-19-22-26-31)50-32-27-23-20-24-28-32/h19-28,33-43H,29-30H2,1-18H3/t33-,34-,35-,36-,37+,38+,39-,40-,41+,42+/m1/s1
InChIKeyIESMSVRQQCAQHS-JQGWILBRSA-N
MW1007.57 g/mol
LogP10.05
Rot. Bonds22

About [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate

[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate (PubChem CID 102339417) has the molecular formula C42H79O14PSi6 and a molecular weight of 1007.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate
PubChem CID102339417
Molecular FormulaC42H79O14PSi6
Molecular Weight1007.57 g/mol
Exact Mass1006.38
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate
SMILESC[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C42H79O14PSi6/c1-58(2,3)51-35-33(29-43)46-41(39(55-62(13,14)15)37(35)53-60(7,8)9)48-42-40(56-63(16,17)18)38(54-61(10,11)12)36(52-59(4,5)6)34(47-42)30-45-57(44,49-31-25-21-19-22-26-31)50-32-27-23-20-24-28-32/h19-28,33-43H,29-30H2,1-18H3/t33-,34-,35-,36-,37+,38+,39-,40-,41+,42+/m1/s1
InChIKeyIESMSVRQQCAQHS-JQGWILBRSA-N
XLogP10.05
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.57
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate with MolForge

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Related Compounds

[(3R,6R)-6-[(2R,5R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methanol
CID 135021954
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
[3,4,5-tris(trimethylsilyloxy)-6-[4,5,6-tris(trimethylsilyloxy)-2-(trimethylsilyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methanol
CID 170452869
diphenyl [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl phosphate
CID 15968229
diphenyl [(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl phosphate
CID 20688928
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
CID 6613764
[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid
CID 11422925
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
trimethyl-[[(2R,3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-[(2R,4S,5R,6S)-4,5,6-tris(trimethylsilyloxy)-2-(trimethylsilyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]silane
CID 91750456
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
CID 85174942

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate (CID 102339417) is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate is C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2O[C@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate?
The InChIKey is IESMSVRQQCAQHS-JQGWILBRSA-N. The full InChI is InChI=1S/C42H79O14PSi6/c1-58(2,3)51-35-33(29-43)46-41(39(55-62(13,14)15)37(35)53-60(7,8)9)48-42-40(56-63(16,17)18)38(54-61(10,11)12)36(52-59(4,5)6)34(47-42)30-45-57(44,49-31-25-21-19-22-26-31)50-32-27-23-20-24-28-32/h19-28,33-43H,29-30H2,1-18H3/t33-,34-,35-,36-,37+,38+,39-,40-,41+,42+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate?
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate has a molecular weight of 1007.57 g/mol, XLogP of 10.05, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate is sourced from PubChem (CID 102339417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).