(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol

C22H46O5Si2 — CID 71168206

IUPAC(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol
SMILESCC(C)(C[C@@H]1C[C@@](O)(CO)C[C@@H](O)C1=CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)29(8,9)27-12-10-11-18-17(13-21(4,5)28(6,7)26)14-22(25,16-23)15-19(18)24/h11,17,19,23-26H,10,12-16H2,1-9H3/t17-,19-,22+/m1/s1
InChIKeyXQJIUUFAZXMZIO-JUXOCIIHSA-N
MW446.78 g/mol
LogP4.19
Rot. Bonds8

About (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol

(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol (PubChem CID 71168206) has the molecular formula C22H46O5Si2 and a molecular weight of 446.78 g/mol. Its IUPAC name is (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol
PubChem CID71168206
Molecular FormulaC22H46O5Si2
Molecular Weight446.78 g/mol
Exact Mass446.29
IUPAC Name(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol
SMILESCC(C)(C[C@@H]1C[C@@](O)(CO)C[C@@H](O)C1=CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)29(8,9)27-12-10-11-18-17(13-21(4,5)28(6,7)26)14-22(25,16-23)15-19(18)24/h11,17,19,23-26H,10,12-16H2,1-9H3/t17-,19-,22+/m1/s1
InChIKeyXQJIUUFAZXMZIO-JUXOCIIHSA-N
XLogP4.19
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 54.19
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol?
The IUPAC name of (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol (CID 71168206) is (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol.
What is the SMILES notation for (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol?
The canonical SMILES for (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol is CC(C)(C[C@@H]1C[C@@](O)(CO)C[C@@H](O)C1=CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O.
What is the InChIKey of (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol?
The InChIKey is XQJIUUFAZXMZIO-JUXOCIIHSA-N. The full InChI is InChI=1S/C22H46O5Si2/c1-20(2,3)29(8,9)27-12-10-11-18-17(13-21(4,5)28(6,7)26)14-22(25,16-23)15-19(18)24/h11,17,19,23-26H,10,12-16H2,1-9H3/t17-,19-,22+/m1/s1.
What are the key properties of (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol?
(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol has a molecular weight of 446.78 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol is sourced from PubChem (CID 71168206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).