(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one

C26H50O5Si2 — CID 99772381

IUPAC(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C[C@H]1CC[C@H]1CC(=O)O[C@H]1[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C26H50O5Si2/c1-25(2,3)33(8,9)31-21-12-13-26(4)17-20(21)11-10-19-16-22(27)30-23(19)24(26)29-18-28-14-15-32(5,6)7/h19-21,23-24H,10-18H2,1-9H3/t19-,20+,21+,23+,24-,26+/m0/s1
InChIKeyIUPUBPPNXIUWNE-FPAATCSKSA-N
MW498.85 g/mol
LogP6.61
Rot. Bonds8

About (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one

(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one (PubChem CID 99772381) has the molecular formula C26H50O5Si2 and a molecular weight of 498.85 g/mol. Its IUPAC name is (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one
PubChem CID99772381
Molecular FormulaC26H50O5Si2
Molecular Weight498.85 g/mol
Exact Mass498.32
IUPAC Name(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C[C@H]1CC[C@H]1CC(=O)O[C@H]1[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C26H50O5Si2/c1-25(2,3)33(8,9)31-21-12-13-26(4)17-20(21)11-10-19-16-22(27)30-23(19)24(26)29-18-28-14-15-32(5,6)7/h19-21,23-24H,10-18H2,1-9H3/t19-,20+,21+,23+,24-,26+/m0/s1
InChIKeyIUPUBPPNXIUWNE-FPAATCSKSA-N
XLogP6.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one?
The IUPAC name of (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one (CID 99772381) is (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one.
What is the SMILES notation for (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one?
The canonical SMILES for (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C[C@H]1CC[C@H]1CC(=O)O[C@H]1[C@@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one?
The InChIKey is IUPUBPPNXIUWNE-FPAATCSKSA-N. The full InChI is InChI=1S/C26H50O5Si2/c1-25(2,3)33(8,9)31-21-12-13-26(4)17-20(21)11-10-19-16-22(27)30-23(19)24(26)29-18-28-14-15-32(5,6)7/h19-21,23-24H,10-18H2,1-9H3/t19-,20+,21+,23+,24-,26+/m0/s1.
What are the key properties of (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one?
(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one has a molecular weight of 498.85 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one is sourced from PubChem (CID 99772381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).