[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol

C23H50O4Si2 — CID 134931176

IUPAC[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol
SMILESC[C@H]([C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C23H50O4Si2/c1-18(20-23(8,17-24)26-20)19(27-29(11,12)22(5,6)7)15-13-14-16-25-28(9,10)21(2,3)4/h18-20,24H,13-17H2,1-12H3/t18-,19+,20+,23+/m1/s1
InChIKeyGFOAFZAREGGZFF-NVJIOZQYSA-N
MW446.82 g/mol
LogP6.35
Rot. Bonds11

About [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol

[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol (PubChem CID 134931176) has the molecular formula C23H50O4Si2 and a molecular weight of 446.82 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol
PubChem CID134931176
Molecular FormulaC23H50O4Si2
Molecular Weight446.82 g/mol
Exact Mass446.32
IUPAC Name[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol
SMILESC[C@H]([C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C23H50O4Si2/c1-18(20-23(8,17-24)26-20)19(27-29(11,12)22(5,6)7)15-13-14-16-25-28(9,10)21(2,3)4/h18-20,24H,13-17H2,1-12H3/t18-,19+,20+,23+/m1/s1
InChIKeyGFOAFZAREGGZFF-NVJIOZQYSA-N
XLogP6.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R,5S)-5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-methyloxolan-2-yl]propane-1,2-diol
CID 10404679
(2R,3R)-3-[(2R,3R)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-ol
CID 11023066
(2R,3R)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-ol
CID 11358562
[(2R,3R)-3-[(2R)-2-methyl-2-tri(propan-2-yl)silyloxypentyl]oxiran-2-yl]methanol
CID 11688526
(2S)-2-[(2R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-5-methyloxolan-2-yl]propane-1,2-diol
CID 11724463
(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol
CID 11731167
[(2R,3R)-3-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]oxiran-2-yl]methanol
CID 11811227
(2R,3S)-3-[(2R,3R)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-ol
CID 12061955
3-(3-Methyloxiran-2-yl)-1-tri(propan-2-yl)silyloxybutan-2-ol
CID 14967405
[(2S,3S)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutyl]oxiran-2-yl]methanol
CID 46933875
(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol
CID 51050895
Octylglycidyl 1,3-dioctyloxy-2-propanol
CID 129726052

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol (CID 134931176) is [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol is C[C@H]([C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@]1(C)CO.
What is the InChIKey of [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol?
The InChIKey is GFOAFZAREGGZFF-NVJIOZQYSA-N. The full InChI is InChI=1S/C23H50O4Si2/c1-18(20-23(8,17-24)26-20)19(27-29(11,12)22(5,6)7)15-13-14-16-25-28(9,10)21(2,3)4/h18-20,24H,13-17H2,1-12H3/t18-,19+,20+,23+/m1/s1.
What are the key properties of [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol?
[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol has a molecular weight of 446.82 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 134931176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).