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

C21H38O6Si — CID 134864926

IUPAC4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(CC3CCOC(CO)C3O)C=CC2O1
InChIInChI=1S/C21H38O6Si/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/h7-8,14-19,22-23H,9-13H2,1-6H3
InChIKeyCVVCEKZDLKUZOW-UHFFFAOYSA-N
MW414.62 g/mol
LogP2.92
Rot. Bonds3

About 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

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 (PubChem CID 134864926) has the molecular formula C21H38O6Si and a molecular weight of 414.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
PubChem CID134864926
Molecular FormulaC21H38O6Si
Molecular Weight414.62 g/mol
Exact Mass414.24
IUPAC Name4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(CC3CCOC(CO)C3O)C=CC2O1
InChIInChI=1S/C21H38O6Si/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/h7-8,14-19,22-23H,9-13H2,1-6H3
InChIKeyCVVCEKZDLKUZOW-UHFFFAOYSA-N
XLogP2.92
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.92
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 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 with MolForge

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Related Compounds

(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
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 60088525
3-[(2R,3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-3,6-dihydro-2H-pyran-2-yl]propane-1,2-diol
CID 71169433
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]ethanol
CID 91228685
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 145782109
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 159132034
(3S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[2-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]hex-2-enyl]-2-ethyloxan-3-ol
CID 173790347
(1S,4R,5R,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol
CID 10412557
(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol
CID 10479958
(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol
CID 10501305
(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol
CID 10627540
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 10718180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si]1(C(C)(C)C)OCC2OC(CC3CCOC(CO)C3O)C=CC2O1.
What is the InChIKey of 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?
The InChIKey is CVVCEKZDLKUZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6Si/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/h7-8,14-19,22-23H,9-13H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 414.62 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134864926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).