tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C29H42O5Si — CID 15614598

IUPACtert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C29H42O5Si/c1-27(2,3)34-26(30)20-22-19-23(33-29(7,8)32-22)21-31-35(28(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3
InChIKeyDHSLFOKOXCUVFS-UHFFFAOYSA-N
MW498.74 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 15614598) has the molecular formula C29H42O5Si and a molecular weight of 498.74 g/mol. Its IUPAC name is tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID15614598
Molecular FormulaC29H42O5Si
Molecular Weight498.74 g/mol
Exact Mass498.28
IUPAC Nametert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C29H42O5Si/c1-27(2,3)34-26(30)20-22-19-23(33-29(7,8)32-22)21-31-35(28(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3
InChIKeyDHSLFOKOXCUVFS-UHFFFAOYSA-N
XLogP5.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 15614598) is tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)CC1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is DHSLFOKOXCUVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5Si/c1-27(2,3)34-26(30)20-22-19-23(33-29(7,8)32-22)21-31-35(28(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3.
What are the key properties of tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 498.74 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 15614598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).