[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate

C21H40O7Si — CID 177449771

IUPAC[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate
SMILESCC(=O)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H40O7Si/c1-13(2)17(25-14(3)22)19(28-29(10,11)20(5,6)7)18(26-15(4)23)16-12-24-21(8,9)27-16/h13,16-19H,12H2,1-11H3/t16-,17-,18+,19+/m0/s1
InChIKeyJLYYDBQMZNGGFP-INDMIFKZSA-N
MW432.63 g/mol
LogP4.05
Rot. Bonds8

About [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate

[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate (PubChem CID 177449771) has the molecular formula C21H40O7Si and a molecular weight of 432.63 g/mol. Its IUPAC name is [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate
PubChem CID177449771
Molecular FormulaC21H40O7Si
Molecular Weight432.63 g/mol
Exact Mass432.25
IUPAC Name[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate
SMILESCC(=O)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H40O7Si/c1-13(2)17(25-14(3)22)19(28-29(10,11)20(5,6)7)18(26-15(4)23)16-12-24-21(8,9)27-16/h13,16-19H,12H2,1-11H3/t16-,17-,18+,19+/m0/s1
InChIKeyJLYYDBQMZNGGFP-INDMIFKZSA-N
XLogP4.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate?
The IUPAC name of [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate (CID 177449771) is [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate.
What is the SMILES notation for [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate?
The canonical SMILES for [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate is CC(=O)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate?
The InChIKey is JLYYDBQMZNGGFP-INDMIFKZSA-N. The full InChI is InChI=1S/C21H40O7Si/c1-13(2)17(25-14(3)22)19(28-29(10,11)20(5,6)7)18(26-15(4)23)16-12-24-21(8,9)27-16/h13,16-19H,12H2,1-11H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate?
[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate has a molecular weight of 432.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate is sourced from PubChem (CID 177449771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).