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

C17H34BrClO4Si2 — CID 140775730

IUPAC(3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@](Cl)(Br)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34BrClO4Si2/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
InChIKeyFAHNBISFVSMXBK-PBFPGSCMSA-N
MW473.98 g/mol
LogP5.65
Rot. Bonds5

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

(3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one (PubChem CID 140775730) has the molecular formula C17H34BrClO4Si2 and a molecular weight of 473.98 g/mol. Its IUPAC name is (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one
PubChem CID140775730
Molecular FormulaC17H34BrClO4Si2
Molecular Weight473.98 g/mol
Exact Mass472.09
IUPAC Name(3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@](Cl)(Br)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34BrClO4Si2/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
InChIKeyFAHNBISFVSMXBK-PBFPGSCMSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.65
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

1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 141489547
(5S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-prop-1-en-2-yl-9-trimethylsilyloxy-2-oxaspiro[4.5]decane-1,6-dione
CID 177495281
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-methyl-4-(pyridin-4-ylmethoxy)oxolan-2-one
CID 167358439
[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
CID 139095781
benzyl [(2R,3R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] carbonate
CID 169299290
(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3-pent-3-ynyloxolan-2-one
CID 25058922
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786
methyl (2S,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(carbamoylamino)oxolane-2-carboxylate
CID 10864888
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone
CID 135065849
(4S,5S)-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15408396
[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(4-chlorophenyl)-3,4-dihydro-2H-pyran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 14559089

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one (CID 140775730) is (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@](Cl)(Br)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one?
The InChIKey is FAHNBISFVSMXBK-PBFPGSCMSA-N. The full InChI is InChI=1S/C17H34BrClO4Si2/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)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one?
(3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one has a molecular weight of 473.98 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chlorooxolan-2-one is sourced from PubChem (CID 140775730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).