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

C54H104O17Si3 — CID 11159092

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

[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate (PubChem CID 11159092) has the molecular formula C54H104O17Si3 and a molecular weight of 1109.67 g/mol. Its IUPAC name is [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate
• PubChem CID: 11159092
• Molecular Formula: C54H104O17Si3
• Molecular Weight: 1109.67 g/mol
• Exact Mass: 1108.66
• IUPAC Name: [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C[C@H](COC)O[C@H]2C[C@](C)(O[Si](CC)(CC)CC)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O3)[C@H](C)O2)O[C@@](OC)([C@H](OC(C)=O)[C@H](C[C@@H](C=O)OC)OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C54H104O17Si3/c1-23-73(24-2,25-3)70-48-35(7)43(68-54(61-20,36(48)8)51(65-40(12)57)45(64-39(11)56)29-41(33-55)59-18)30-42(34-58-17)66-47-32-53(16,71-74(26-4,27-5)28-6)50(38(10)63-47)67-46-31-44(60-19)49(37(9)62-46)69-72(21,22)52(13,14)15/h33,35-38,41-51H,23-32,34H2,1-22H3/t35-,36+,37+,38-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,53-,54+/m0/s1
• InChIKey: MWJRZYKGAPDRCB-UIUAOWMESA-N
• XLogP: 10.12
• TPSA: 180.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.67
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate?

The IUPAC name of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate (CID 11159092) is [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate.

What is the SMILES notation for [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate?

The canonical SMILES for [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C[C@H](COC)O[C@H]2C[C@](C)(O[Si](CC)(CC)CC)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O3)[C@H](C)O2)O[C@@](OC)([C@H](OC(C)=O)[C@H](C[C@@H](C=O)OC)OC(C)=O)[C@@H]1C.

What is the InChIKey of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate?

The InChIKey is MWJRZYKGAPDRCB-UIUAOWMESA-N. The full InChI is InChI=1S/C54H104O17Si3/c1-23-73(24-2,25-3)70-48-35(7)43(68-54(61-20,36(48)8)51(65-40(12)57)45(64-39(11)56)29-41(33-55)59-18)30-42(34-58-17)66-47-32-53(16,71-74(26-4,27-5)28-6)50(38(10)63-47)67-46-31-44(60-19)49(37(9)62-46)69-72(21,22)52(13,14)15/h33,35-38,41-51H,23-32,34H2,1-22H3/t35-,36+,37+,38-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,53-,54+/m0/s1.

What are the key properties of [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate?

[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate has a molecular weight of 1109.67 g/mol, XLogP of 10.12, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 11159092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).