methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate

C23H42O6Si — CID 70385860

IUPACmethyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate
SMILESCOC(=O)CCC[C@@]1(COC2CCOCC2)C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O6Si/c1-22(2,3)30(5,6)29-16-18-9-10-20(24)23(18,13-7-8-21(25)26-4)17-28-19-11-14-27-15-12-19/h18-19H,7-17H2,1-6H3/t18-,23+/m1/s1
InChIKeyCISDZUJLAGINBV-JPYJTQIMSA-N
MW442.67 g/mol
LogP4.51
Rot. Bonds10

About methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate

methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate (PubChem CID 70385860) has the molecular formula C23H42O6Si and a molecular weight of 442.67 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate
PubChem CID70385860
Molecular FormulaC23H42O6Si
Molecular Weight442.67 g/mol
Exact Mass442.28
IUPAC Namemethyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate
SMILESCOC(=O)CCC[C@@]1(COC2CCOCC2)C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O6Si/c1-22(2,3)30(5,6)29-16-18-9-10-20(24)23(18,13-7-8-21(25)26-4)17-28-19-11-14-27-15-12-19/h18-19H,7-17H2,1-6H3/t18-,23+/m1/s1
InChIKeyCISDZUJLAGINBV-JPYJTQIMSA-N
XLogP4.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate?
The IUPAC name of methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate (CID 70385860) is methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate.
What is the SMILES notation for methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate?
The canonical SMILES for methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate is COC(=O)CCC[C@@]1(COC2CCOCC2)C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate?
The InChIKey is CISDZUJLAGINBV-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H42O6Si/c1-22(2,3)30(5,6)29-16-18-9-10-20(24)23(18,13-7-8-21(25)26-4)17-28-19-11-14-27-15-12-19/h18-19H,7-17H2,1-6H3/t18-,23+/m1/s1.
What are the key properties of methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate?
methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate has a molecular weight of 442.67 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(oxan-4-yloxymethyl)-5-oxocyclopentyl]butanoate is sourced from PubChem (CID 70385860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).