[2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate

C29H39NO7Si — CID 134877562

IUPAC[2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)OC1CCN([C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C29H39NO7Si/c1-20(31)33-24-17-18-30(37-24)27-26-25(35-29(5,6)36-26)23(34-27)19-32-38(28(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17-19H2,1-6H3/t23-,24?,25-,26-,27+/m1/s1
InChIKeyKUPMVOBWKZSJAV-ZKUZIBQXSA-N
MW541.72 g/mol
LogP3.33
Rot. Bonds7

About [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate

[2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate (PubChem CID 134877562) has the molecular formula C29H39NO7Si and a molecular weight of 541.72 g/mol. Its IUPAC name is [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate.

Molecular Properties

Compound Name[2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
PubChem CID134877562
Molecular FormulaC29H39NO7Si
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC Name[2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)OC1CCN([C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C29H39NO7Si/c1-20(31)33-24-17-18-30(37-24)27-26-25(35-29(5,6)36-26)23(34-27)19-32-38(28(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17-19H2,1-6H3/t23-,24?,25-,26-,27+/m1/s1
InChIKeyKUPMVOBWKZSJAV-ZKUZIBQXSA-N
XLogP3.33
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate?
The IUPAC name of [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate (CID 134877562) is [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate.
What is the SMILES notation for [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate?
The canonical SMILES for [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate is CC(=O)OC1CCN([C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)O1.
What is the InChIKey of [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate?
The InChIKey is KUPMVOBWKZSJAV-ZKUZIBQXSA-N. The full InChI is InChI=1S/C29H39NO7Si/c1-20(31)33-24-17-18-30(37-24)27-26-25(35-29(5,6)36-26)23(34-27)19-32-38(28(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17-19H2,1-6H3/t23-,24?,25-,26-,27+/m1/s1.
What are the key properties of [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate?
[2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate has a molecular weight of 541.72 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate is sourced from PubChem (CID 134877562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).