(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one

C17H34ClFO4Si2 — CID 135396109

IUPAC(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@](F)(Cl)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34ClFO4Si2/c1-15(2,3)24(7,8)21-11-12-13(17(18,19)14(20)22-12)23-25(9,10)16(4,5)6/h12-13H,11H2,1-10H3/t12-,13-,17-/m1/s1
InChIKeyODJFXQKCKVGCGD-PBFPGSCMSA-N
MW413.08 g/mol
LogP5.23
Rot. Bonds5

About (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one

(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one (PubChem CID 135396109) has the molecular formula C17H34ClFO4Si2 and a molecular weight of 413.08 g/mol. Its IUPAC name is (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one
PubChem CID135396109
Molecular FormulaC17H34ClFO4Si2
Molecular Weight413.08 g/mol
Exact Mass412.17
IUPAC Name(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@](F)(Cl)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34ClFO4Si2/c1-15(2,3)24(7,8)21-11-12-13(17(18,19)14(20)22-12)23-25(9,10)16(4,5)6/h12-13H,11H2,1-10H3/t12-,13-,17-/m1/s1
InChIKeyODJFXQKCKVGCGD-PBFPGSCMSA-N
XLogP5.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[Tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-one
CID 13477303
(4R,5R)-4-((tert-Butyldimethylsilyl)oxy)-5-(((tert-butyldimethylsilyl)oxy)methyl)dihydrofuran-2(3H)-one
CID 134973989
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-one
CID 10763314
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-one
CID 11047574
Ethyl 3-acetyloxy-2-chloro-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropentanoate
CID 21651780
(3S,4R,5R)-3-fluoro-4-((triisopropylsilyl)oxy)-5-(((triisopropylsilyl)oxy)methyl)-dihydrofuran-2(3H)-one
CID 44240200
(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-one
CID 44240461
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-one
CID 57857439
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-one
CID 58946409
(3S,4R,5R)-3-Chloro-3-fluoro-4-((triisopropylsilyl)oxy)-5-(((triisopropylsilyl)oxy)methyl)-dihydrofuran-2(3H)-one
CID 131742975
(4R,5R)-3-fluoro-4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 140897889
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 141643628

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one (CID 135396109) is (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@](F)(Cl)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one?
The InChIKey is ODJFXQKCKVGCGD-PBFPGSCMSA-N. The full InChI is InChI=1S/C17H34ClFO4Si2/c1-15(2,3)24(7,8)21-11-12-13(17(18,19)14(20)22-12)23-25(9,10)16(4,5)6/h12-13H,11H2,1-10H3/t12-,13-,17-/m1/s1.
What are the key properties of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one?
(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one has a molecular weight of 413.08 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-3-fluorooxolan-2-one is sourced from PubChem (CID 135396109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).