[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate

C34H68O11Si2 — CID 11170016

IUPAC[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate
SMILESCOC[C@@H](C[C@H]1O[C@@](OC)([C@H](OC(C)=O)[C@H](C[C@@H](CO)OC)OC(C)=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H68O11Si2/c1-22-28(19-27(21-38-11)44-46(14,15)32(5,6)7)43-34(40-13,23(2)30(22)45-47(16,17)33(8,9)10)31(42-25(4)37)29(41-24(3)36)18-26(20-35)39-12/h22-23,26-31,35H,18-21H2,1-17H3/t22-,23+,26-,27+,28+,29-,30-,31+,34+/m0/s1
InChIKeyVATOLGBMOYCFFO-MXZFESIUSA-N
MW709.08 g/mol
LogP6.08
Rot. Bonds17

About [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate

[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate (PubChem CID 11170016) has the molecular formula C34H68O11Si2 and a molecular weight of 709.08 g/mol. Its IUPAC name is [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate
PubChem CID11170016
Molecular FormulaC34H68O11Si2
Molecular Weight709.08 g/mol
Exact Mass708.43
IUPAC Name[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate
SMILESCOC[C@@H](C[C@H]1O[C@@](OC)([C@H](OC(C)=O)[C@H](C[C@@H](CO)OC)OC(C)=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H68O11Si2/c1-22-28(19-27(21-38-11)44-46(14,15)32(5,6)7)43-34(40-13,23(2)30(22)45-47(16,17)33(8,9)10)31(42-25(4)37)29(41-24(3)36)18-26(20-35)39-12/h22-23,26-31,35H,18-21H2,1-17H3/t22-,23+,26-,27+,28+,29-,30-,31+,34+/m0/s1
InChIKeyVATOLGBMOYCFFO-MXZFESIUSA-N
XLogP6.08
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate?
The IUPAC name of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate (CID 11170016) is [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate?
The canonical SMILES for [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate is COC[C@@H](C[C@H]1O[C@@](OC)([C@H](OC(C)=O)[C@H](C[C@@H](CO)OC)OC(C)=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate?
The InChIKey is VATOLGBMOYCFFO-MXZFESIUSA-N. The full InChI is InChI=1S/C34H68O11Si2/c1-22-28(19-27(21-38-11)44-46(14,15)32(5,6)7)43-34(40-13,23(2)30(22)45-47(16,17)33(8,9)10)31(42-25(4)37)29(41-24(3)36)18-26(20-35)39-12/h22-23,26-31,35H,18-21H2,1-17H3/t22-,23+,26-,27+,28+,29-,30-,31+,34+/m0/s1.
What are the key properties of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate?
[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate has a molecular weight of 709.08 g/mol, XLogP of 6.08, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxypentan-2-yl] acetate is sourced from PubChem (CID 11170016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).