(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol

C21H36O6Si — CID 134864925

IUPAC(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(/C=C3\CCOC(CO)C3O)C=CC2O1
InChIInChI=1S/C21H36O6Si/c1-20(2,3)28(21(4,5)6)25-13-18-16(27-28)8-7-15(26-18)11-14-9-10-24-17(12-22)19(14)23/h7-8,11,15-19,22-23H,9-10,12-13H2,1-6H3/b14-11+
InChIKeyBCANFFFQEUVGEE-SDNWHVSQSA-N
MW412.60 g/mol
LogP2.84
Rot. Bonds2

About (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol

(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 134864925) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol
PubChem CID134864925
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(/C=C3\CCOC(CO)C3O)C=CC2O1
InChIInChI=1S/C21H36O6Si/c1-20(2,3)28(21(4,5)6)25-13-18-16(27-28)8-7-15(26-18)11-14-9-10-24-17(12-22)19(14)23/h7-8,11,15-19,22-23H,9-10,12-13H2,1-6H3/b14-11+
InChIKeyBCANFFFQEUVGEE-SDNWHVSQSA-N
XLogP2.84
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol with MolForge

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Related Compounds

4-[(2,2-Ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
CID 134864926
(Z)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]pent-4-ene-1,2-diol
CID 10969134
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 44598839
[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 101250382

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol (CID 134864925) is (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol is CC(C)(C)[Si]1(C(C)(C)C)OCC2OC(/C=C3\CCOC(CO)C3O)C=CC2O1.
What is the InChIKey of (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is BCANFFFQEUVGEE-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-20(2,3)28(21(4,5)6)25-13-18-16(27-28)8-7-15(26-18)11-14-9-10-24-17(12-22)19(14)23/h7-8,11,15-19,22-23H,9-10,12-13H2,1-6H3/b14-11+.
What are the key properties of (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol?
(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 412.60 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 134864925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).