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

C26H36O5Si — CID 10939417

IUPACmethyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(22-13-9-7-10-14-22,23-15-11-8-12-16-23)29-19-21-17-20(18-24(27)28-6)30-26(4,5)31-21/h7-16,20-21H,17-19H2,1-6H3/t20-,21+/m1/s1
InChIKeySXPWBVZXHUPUAP-RTWAWAEBSA-N
MW456.66 g/mol
LogP4.04
Rot. Bonds7

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

methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 10939417) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID10939417
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Namemethyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(22-13-9-7-10-14-22,23-15-11-8-12-16-23)29-19-21-17-20(18-24(27)28-6)30-26(4,5)31-21/h7-16,20-21H,17-19H2,1-6H3/t20-,21+/m1/s1
InChIKeySXPWBVZXHUPUAP-RTWAWAEBSA-N
XLogP4.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.04
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 methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 10939417) is methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is SXPWBVZXHUPUAP-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-25(2,3)32(22-13-9-7-10-14-22,23-15-11-8-12-16-23)29-19-21-17-20(18-24(27)28-6)30-26(4,5)31-21/h7-16,20-21H,17-19H2,1-6H3/t20-,21+/m1/s1.
What are the key properties of methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 456.66 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).