ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate

C16H28F2O6Si — CID 102286210

IUPACethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C16H28F2O6Si/c1-7-21-14(20)16(17,18)13-12-11(24-12)10(19)9(23-13)8-22-25(5,6)15(2,3)4/h9-13,19H,7-8H2,1-6H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyITLOBXAPMCDRJY-SYLRKERUSA-N
MW382.48 g/mol
LogP2.10
Rot. Bonds6

About ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate

ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate (PubChem CID 102286210) has the molecular formula C16H28F2O6Si and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate
PubChem CID102286210
Molecular FormulaC16H28F2O6Si
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nameethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C16H28F2O6Si/c1-7-21-14(20)16(17,18)13-12-11(24-12)10(19)9(23-13)8-22-25(5,6)15(2,3)4/h9-13,19H,7-8H2,1-6H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyITLOBXAPMCDRJY-SYLRKERUSA-N
XLogP2.10
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate with MolForge

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Related Compounds

ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 102286207
ethyl 2-[(1S,2S,4R,5R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate
CID 102286209
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
methyl 2-[(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 11004843
ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 101439185
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
12-[Tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5,15-dioxabicyclo[12.1.0]pentadecan-4-one
CID 102286151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate (CID 102286210) is ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[C@H]21.
What is the InChIKey of ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate?
The InChIKey is ITLOBXAPMCDRJY-SYLRKERUSA-N. The full InChI is InChI=1S/C16H28F2O6Si/c1-7-21-14(20)16(17,18)13-12-11(24-12)10(19)9(23-13)8-22-25(5,6)15(2,3)4/h9-13,19H,7-8H2,1-6H3/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate?
ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate has a molecular weight of 382.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 102286210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).