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

C28H38O6Si — CID 67181900

IUPACethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O6Si/c1-7-30-24(29)18-22-23(32-26-25(22)33-28(5,6)34-26)19-31-35(27(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-23,25-26H,7,18-19H2,1-6H3/t22-,23+,25-,26-/m0/s1
InChIKeyQXGYVPVQCPEJTI-AYEHBTSNSA-N
MW498.69 g/mol
LogP4.01
Rot. Bonds8

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

ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 67181900) has the molecular formula C28H38O6Si and a molecular weight of 498.69 g/mol. Its IUPAC name is ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID67181900
Molecular FormulaC28H38O6Si
Molecular Weight498.69 g/mol
Exact Mass498.24
IUPAC Nameethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O6Si/c1-7-30-24(29)18-22-23(32-26-25(22)33-28(5,6)34-26)19-31-35(27(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-23,25-26H,7,18-19H2,1-6H3/t22-,23+,25-,26-/m0/s1
InChIKeyQXGYVPVQCPEJTI-AYEHBTSNSA-N
XLogP4.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 67181900) is ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is QXGYVPVQCPEJTI-AYEHBTSNSA-N. The full InChI is InChI=1S/C28H38O6Si/c1-7-30-24(29)18-22-23(32-26-25(22)33-28(5,6)34-26)19-31-35(27(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-23,25-26H,7,18-19H2,1-6H3/t22-,23+,25-,26-/m0/s1.
What are the key properties of ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 498.69 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 67181900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).