[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate

C17H36O5SSi — CID 101052069

IUPAC[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate
SMILESCCC[C@@H](OS(C)(=O)=O)[C@H](C)[C@@H]1O[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O5SSi/c1-10-11-14(22-23(7,18)19)13(2)15-17(6,21-15)12-20-24(8,9)16(3,4)5/h13-15H,10-12H2,1-9H3/t13-,14+,15-,17-/m0/s1
InChIKeyVPCBNRZAEHKTDP-IVSAIRAKSA-N
MW380.62 g/mol
LogP3.95
Rot. Bonds9

About [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate

[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate (PubChem CID 101052069) has the molecular formula C17H36O5SSi and a molecular weight of 380.62 g/mol. Its IUPAC name is [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate
PubChem CID101052069
Molecular FormulaC17H36O5SSi
Molecular Weight380.62 g/mol
Exact Mass380.21
IUPAC Name[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate
SMILESCCC[C@@H](OS(C)(=O)=O)[C@H](C)[C@@H]1O[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O5SSi/c1-10-11-14(22-23(7,18)19)13(2)15-17(6,21-15)12-20-24(8,9)16(3,4)5/h13-15H,10-12H2,1-9H3/t13-,14+,15-,17-/m0/s1
InChIKeyVPCBNRZAEHKTDP-IVSAIRAKSA-N
XLogP3.95
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate
CID 138969959
triethyl-[[(2R,3R)-2-methyl-3-[(2R,3R)-3-triethylsilyloxyhexan-2-yl]oxiran-2-yl]methoxy]silane
CID 11080238
5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate
CID 87745288
[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
CID 135043734
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1-methylsulfonyloxycyclopropyl)ethyl] methanesulfonate
CID 102424780
[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 73026809
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 174237468
2-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 10883341
5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate
CID 87794972
(3R)-5-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3-methylpentanenitrile
CID 71500581
[1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-ylsulfonyl]cyclopropyl]methyl methanesulfonate
CID 151398547
4-methylheptan-3-yl methanesulfonate
CID 90755743

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate (CID 101052069) is [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate is CCC[C@@H](OS(C)(=O)=O)[C@H](C)[C@@H]1O[C@@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate?
The InChIKey is VPCBNRZAEHKTDP-IVSAIRAKSA-N. The full InChI is InChI=1S/C17H36O5SSi/c1-10-11-14(22-23(7,18)19)13(2)15-17(6,21-15)12-20-24(8,9)16(3,4)5/h13-15H,10-12H2,1-9H3/t13-,14+,15-,17-/m0/s1.
What are the key properties of [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate?
[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate has a molecular weight of 380.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate is sourced from PubChem (CID 101052069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).