1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

C33H68O6Si3 — CID 54293760

IUPAC1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O[Si](CC)(CC)CC)CO[C@@H](CC(C)=O)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C33H68O6Si3/c1-13-40(14-2,15-3)37-27(12)26(11)31-30(36-31)23-28-24-35-29(22-25(10)34)33(39-42(19-7,20-8)21-9)32(28)38-41(16-4,17-5)18-6/h26-33H,13-24H2,1-12H3/t26-,27+,28+,29+,30+,31+,32-,33-/m1/s1
InChIKeyRZIMKZFFMDOMEB-ANDGNIRLSA-N
MW645.16 g/mol
LogP8.97
Rot. Bonds21

About 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (PubChem CID 54293760) has the molecular formula C33H68O6Si3 and a molecular weight of 645.16 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
PubChem CID54293760
Molecular FormulaC33H68O6Si3
Molecular Weight645.16 g/mol
Exact Mass644.43
IUPAC Name1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O[Si](CC)(CC)CC)CO[C@@H](CC(C)=O)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C33H68O6Si3/c1-13-40(14-2,15-3)37-27(12)26(11)31-30(36-31)23-28-24-35-29(22-25(10)34)33(39-42(19-7,20-8)21-9)32(28)38-41(16-4,17-5)18-6/h26-33H,13-24H2,1-12H3/t26-,27+,28+,29+,30+,31+,32-,33-/m1/s1
InChIKeyRZIMKZFFMDOMEB-ANDGNIRLSA-N
XLogP8.97
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 58.97
H-Bond Donors ≤ 50
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 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one with MolForge

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Related Compounds

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]propan-2-one
CID 10940275
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-methyloctane-3,5-dione
CID 14544086
1-[3,4-Bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 14704863
1-[3,4-Bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[3-[3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 21648469
2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde
CID 57044160
1-[(2S,3R,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 88402705
1-[(3S,4R,5R,6R)-4,5-bis(trimethylsilyloxy)-6-[[(2S,3S)-3-[(2S,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-3-yl]-1-trimethylsilyloxypropan-2-one
CID 88405287
(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
CID 140857071
1-[3,4-Bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 173353777
1-[5-[2-[2-Methyl-3-(3-silyloxybutan-2-yl)oxiran-2-yl]propan-2-yl]-3,4-bis(trimethylsilyloxy)oxan-2-yl]propan-2-one
CID 173391374
3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
CID 173778383
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (CID 54293760) is 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is CC[Si](CC)(CC)O[C@@H]1[C@@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O[Si](CC)(CC)CC)CO[C@@H](CC(C)=O)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The InChIKey is RZIMKZFFMDOMEB-ANDGNIRLSA-N. The full InChI is InChI=1S/C33H68O6Si3/c1-13-40(14-2,15-3)37-27(12)26(11)31-30(36-31)23-28-24-35-29(22-25(10)34)33(39-42(19-7,20-8)21-9)32(28)38-41(16-4,17-5)18-6/h26-33H,13-24H2,1-12H3/t26-,27+,28+,29+,30+,31+,32-,33-/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one has a molecular weight of 645.16 g/mol, XLogP of 8.97, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 54293760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).