ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate

C31H42O6Si — CID 101360104

IUPACethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate
SMILESCCOC(=O)C[C@]12O[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CC(=O)C1(C)C)O2
InChIInChI=1S/C31H42O6Si/c1-7-34-28(33)22-31-30(5,6)27(32)21-24(37-31)20-23(36-31)18-19-35-38(29(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24H,7,18-22H2,1-6H3/t23-,24+,31+/m0/s1
InChIKeyZBBDFBGHMXAEOA-BKZGZDJESA-N
MW538.76 g/mol
LogP4.78
Rot. Bonds9

About ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate

ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate (PubChem CID 101360104) has the molecular formula C31H42O6Si and a molecular weight of 538.76 g/mol. Its IUPAC name is ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate
PubChem CID101360104
Molecular FormulaC31H42O6Si
Molecular Weight538.76 g/mol
Exact Mass538.28
IUPAC Nameethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate
SMILESCCOC(=O)C[C@]12O[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CC(=O)C1(C)C)O2
InChIInChI=1S/C31H42O6Si/c1-7-34-28(33)22-31-30(5,6)27(32)21-24(37-31)20-23(36-31)18-19-35-38(29(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24H,7,18-22H2,1-6H3/t23-,24+,31+/m0/s1
InChIKeyZBBDFBGHMXAEOA-BKZGZDJESA-N
XLogP4.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate (CID 101360104) is ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate is CCOC(=O)C[C@]12O[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CC(=O)C1(C)C)O2.
What is the InChIKey of ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate?
The InChIKey is ZBBDFBGHMXAEOA-BKZGZDJESA-N. The full InChI is InChI=1S/C31H42O6Si/c1-7-34-28(33)22-31-30(5,6)27(32)21-24(37-31)20-23(36-31)18-19-35-38(29(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24H,7,18-22H2,1-6H3/t23-,24+,31+/m0/s1.
What are the key properties of ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate?
ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate has a molecular weight of 538.76 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate is sourced from PubChem (CID 101360104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).