(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol

C22H46O5Si2 — CID 11525149

IUPAC(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol
SMILESCC(C)(C)[Si](C)(C)OCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)28(7,8)26-13-11-12-17-18(24)14-22(25,16-23)15-19(17)27-29(9,10)21(4,5)6/h12,18-19,23-25H,11,13-16H2,1-10H3/b17-12+/t18-,19-,22-/m1/s1
InChIKeyJTBHIPFFLVSDFF-SGIAIIONSA-N
MW446.78 g/mol
LogP4.59
Rot. Bonds7

About (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol

(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol (PubChem CID 11525149) has the molecular formula C22H46O5Si2 and a molecular weight of 446.78 g/mol. Its IUPAC name is (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol
PubChem CID11525149
Molecular FormulaC22H46O5Si2
Molecular Weight446.78 g/mol
Exact Mass446.29
IUPAC Name(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol
SMILESCC(C)(C)[Si](C)(C)OCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)28(7,8)26-13-11-12-17-18(24)14-22(25,16-23)15-19(17)27-29(9,10)21(4,5)6/h12,18-19,23-25H,11,13-16H2,1-10H3/b17-12+/t18-,19-,22-/m1/s1
InChIKeyJTBHIPFFLVSDFF-SGIAIIONSA-N
XLogP4.59
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol?
The IUPAC name of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol (CID 11525149) is (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol.
What is the SMILES notation for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol?
The canonical SMILES for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol is CC(C)(C)[Si](C)(C)OCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol?
The InChIKey is JTBHIPFFLVSDFF-SGIAIIONSA-N. The full InChI is InChI=1S/C22H46O5Si2/c1-20(2,3)28(7,8)26-13-11-12-17-18(24)14-22(25,16-23)15-19(17)27-29(9,10)21(4,5)6/h12,18-19,23-25H,11,13-16H2,1-10H3/b17-12+/t18-,19-,22-/m1/s1.
What are the key properties of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol?
(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol has a molecular weight of 446.78 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-1-(hydroxymethyl)cyclohexane-1,3-diol is sourced from PubChem (CID 11525149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).