(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

C19H36O4Si2 — CID 11269139

IUPAC(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H36O4Si2/c1-9-25(10-2,11-3)23-18-15-13-12-14(21-15)17(16(18)20)22-24(7,8)19(4,5)6/h12-15,17-18H,9-11H2,1-8H3/t14-,15+,17-,18+/m1/s1
InChIKeyIGXSMQMDOOTVMJ-ATLSCFEFSA-N
MW384.67 g/mol
LogP4.67
Rot. Bonds7

About (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11269139) has the molecular formula C19H36O4Si2 and a molecular weight of 384.67 g/mol. Its IUPAC name is (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11269139
Molecular FormulaC19H36O4Si2
Molecular Weight384.67 g/mol
Exact Mass384.22
IUPAC Name(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H36O4Si2/c1-9-25(10-2,11-3)23-18-15-13-12-14(21-15)17(16(18)20)22-24(7,8)19(4,5)6/h12-15,17-18H,9-11H2,1-8H3/t14-,15+,17-,18+/m1/s1
InChIKeyIGXSMQMDOOTVMJ-ATLSCFEFSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11269139) is (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC[Si](CC)(CC)O[C@@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IGXSMQMDOOTVMJ-ATLSCFEFSA-N. The full InChI is InChI=1S/C19H36O4Si2/c1-9-25(10-2,11-3)23-18-15-13-12-14(21-15)17(16(18)20)22-24(7,8)19(4,5)6/h12-15,17-18H,9-11H2,1-8H3/t14-,15+,17-,18+/m1/s1.
What are the key properties of (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 384.67 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11269139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).