[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate

C36H62O16Si2 — CID 70439998

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate
SMILESCC[C@H]1[C@@H](OC(C)=O)[C@@H](OCC[Si](C)(C)C)O[C@H](COC(C)=O)[C@@]1(OCC[Si](C)(C)C)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H62O16Si2/c1-14-27-30(47-23(4)39)35(43-15-17-53(8,9)10)52-29(20-45-22(3)38)36(27,46-16-18-54(11,12)13)34-33(50-26(7)42)32(49-25(6)41)31(48-24(5)40)28(51-34)19-44-21(2)37/h27-35H,14-20H2,1-13H3/t27-,28+,29+,30+,31-,32-,33+,34+,35-,36+/m0/s1
InChIKeyABIPGUCLSMEPBS-KKHHFKLXSA-N
MW807.05 g/mol
LogP3.81
Rot. Bonds18

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate (PubChem CID 70439998) has the molecular formula C36H62O16Si2 and a molecular weight of 807.05 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate
PubChem CID70439998
Molecular FormulaC36H62O16Si2
Molecular Weight807.05 g/mol
Exact Mass806.36
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate
SMILESCC[C@H]1[C@@H](OC(C)=O)[C@@H](OCC[Si](C)(C)C)O[C@H](COC(C)=O)[C@@]1(OCC[Si](C)(C)C)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H62O16Si2/c1-14-27-30(47-23(4)39)35(43-15-17-53(8,9)10)52-29(20-45-22(3)38)36(27,46-16-18-54(11,12)13)34-33(50-26(7)42)32(49-25(6)41)31(48-24(5)40)28(51-34)19-44-21(2)37/h27-35H,14-20H2,1-13H3/t27-,28+,29+,30+,31-,32-,33+,34+,35-,36+/m0/s1
InChIKeyABIPGUCLSMEPBS-KKHHFKLXSA-N
XLogP3.81
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate (CID 70439998) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate is CC[C@H]1[C@@H](OC(C)=O)[C@@H](OCC[Si](C)(C)C)O[C@H](COC(C)=O)[C@@]1(OCC[Si](C)(C)C)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate?
The InChIKey is ABIPGUCLSMEPBS-KKHHFKLXSA-N. The full InChI is InChI=1S/C36H62O16Si2/c1-14-27-30(47-23(4)39)35(43-15-17-53(8,9)10)52-29(20-45-22(3)38)36(27,46-16-18-54(11,12)13)34-33(50-26(7)42)32(49-25(6)41)31(48-24(5)40)28(51-34)19-44-21(2)37/h27-35H,14-20H2,1-13H3/t27-,28+,29+,30+,31-,32-,33+,34+,35-,36+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 807.05 g/mol, XLogP of 3.81, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-ethyl-3,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70439998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).