1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one

C24H49BrO6Si3 — CID 10817339

IUPAC1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one
SMILESC[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CBr)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C
InChIInChI=1S/C24H49BrO6Si3/c1-16(17(2)29-32(3,4)5)22-21(28-22)12-18-15-27-20(13-19(26)14-25)24(31-34(9,10)11)23(18)30-33(6,7)8/h16-18,20-24H,12-15H2,1-11H3/t16-,17-,18-,20-,21-,22-,23+,24-/m0/s1
InChIKeyXNSPVBJCTNEPST-ZCDCILQWSA-N
MW597.81 g/mol
LogP5.83
Rot. Bonds13

About 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one

1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one (PubChem CID 10817339) has the molecular formula C24H49BrO6Si3 and a molecular weight of 597.81 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one
PubChem CID10817339
Molecular FormulaC24H49BrO6Si3
Molecular Weight597.81 g/mol
Exact Mass596.20
IUPAC Name1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one
SMILESC[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CBr)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C
InChIInChI=1S/C24H49BrO6Si3/c1-16(17(2)29-32(3,4)5)22-21(28-22)12-18-15-27-20(13-19(26)14-25)24(31-34(9,10)11)23(18)30-33(6,7)8/h16-18,20-24H,12-15H2,1-11H3/t16-,17-,18-,20-,21-,22-,23+,24-/m0/s1
InChIKeyXNSPVBJCTNEPST-ZCDCILQWSA-N
XLogP5.83
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one?
The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one (CID 10817339) is 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one?
The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one is C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CBr)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C.
What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one?
The InChIKey is XNSPVBJCTNEPST-ZCDCILQWSA-N. The full InChI is InChI=1S/C24H49BrO6Si3/c1-16(17(2)29-32(3,4)5)22-21(28-22)12-18-15-27-20(13-19(26)14-25)24(31-34(9,10)11)23(18)30-33(6,7)8/h16-18,20-24H,12-15H2,1-11H3/t16-,17-,18-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one?
1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one has a molecular weight of 597.81 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-bromopropan-2-one is sourced from PubChem (CID 10817339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).