(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol

C26H54O6Si2 — CID 91038249

IUPAC(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol
SMILESC=C[C@@H](CO)[C@H]1O[C@](C)([C@H](O)[C@@H](C)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O6Si2/c1-14-19(16-28)21-20(17-30-33(10,11)24(3,4)5)23(32-34(12,13)25(6,7)8)26(9,31-21)22(29)18(2)15-27/h14,18-23,27-29H,1,15-17H2,2-13H3/t18-,19-,20-,21+,22+,23-,26+/m0/s1
InChIKeyLKQUKPSISLHPCB-FQRNHCLKSA-N
MW518.88 g/mol
LogP4.96
Rot. Bonds11

About (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol

(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol (PubChem CID 91038249) has the molecular formula C26H54O6Si2 and a molecular weight of 518.88 g/mol. Its IUPAC name is (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol
PubChem CID91038249
Molecular FormulaC26H54O6Si2
Molecular Weight518.88 g/mol
Exact Mass518.35
IUPAC Name(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol
SMILESC=C[C@@H](CO)[C@H]1O[C@](C)([C@H](O)[C@@H](C)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O6Si2/c1-14-19(16-28)21-20(17-30-33(10,11)24(3,4)5)23(32-34(12,13)25(6,7)8)26(9,31-21)22(29)18(2)15-27/h14,18-23,27-29H,1,15-17H2,2-13H3/t18-,19-,20-,21+,22+,23-,26+/m0/s1
InChIKeyLKQUKPSISLHPCB-FQRNHCLKSA-N
XLogP4.96
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.88
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol?
The IUPAC name of (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol (CID 91038249) is (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol is C=C[C@@H](CO)[C@H]1O[C@](C)([C@H](O)[C@@H](C)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol?
The InChIKey is LKQUKPSISLHPCB-FQRNHCLKSA-N. The full InChI is InChI=1S/C26H54O6Si2/c1-14-19(16-28)21-20(17-30-33(10,11)24(3,4)5)23(32-34(12,13)25(6,7)8)26(9,31-21)22(29)18(2)15-27/h14,18-23,27-29H,1,15-17H2,2-13H3/t18-,19-,20-,21+,22+,23-,26+/m0/s1.
What are the key properties of (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol?
(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol has a molecular weight of 518.88 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 91038249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).