ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate

C20H28F2O3Si — CID 134950297

IUPACethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=Cc2cc(F)c(F)cc2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H28F2O3Si/c1-7-24-18(23)11-14-9-8-13-10-16(21)17(22)12-15(13)19(14)25-26(5,6)20(2,3)4/h8-10,12,14,19H,7,11H2,1-6H3/t14-,19-/m0/s1
InChIKeyRDBVXDIDPKWCHL-LIRRHRJNSA-N
MW382.52 g/mol
LogP5.62
Rot. Bonds5

About ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate

ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate (PubChem CID 134950297) has the molecular formula C20H28F2O3Si and a molecular weight of 382.52 g/mol. Its IUPAC name is ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate
PubChem CID134950297
Molecular FormulaC20H28F2O3Si
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Nameethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=Cc2cc(F)c(F)cc2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H28F2O3Si/c1-7-24-18(23)11-14-9-8-13-10-16(21)17(22)12-15(13)19(14)25-26(5,6)20(2,3)4/h8-10,12,14,19H,7,11H2,1-6H3/t14-,19-/m0/s1
InChIKeyRDBVXDIDPKWCHL-LIRRHRJNSA-N
XLogP5.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate (CID 134950297) is ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate is CCOC(=O)C[C@@H]1C=Cc2cc(F)c(F)cc2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate?
The InChIKey is RDBVXDIDPKWCHL-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H28F2O3Si/c1-7-24-18(23)11-14-9-8-13-10-16(21)17(22)12-15(13)19(14)25-26(5,6)20(2,3)4/h8-10,12,14,19H,7,11H2,1-6H3/t14-,19-/m0/s1.
What are the key properties of ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate?
ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate has a molecular weight of 382.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-difluoro-1,2-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 134950297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).