methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate

C21H42O3Si — CID 70658850

IUPACmethyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C21H42O3Si/c1-17-14-15-18(16-24-25(6,7)21(2,3)4)19(17)12-10-8-9-11-13-20(22)23-5/h17-19H,8-16H2,1-7H3/t17-,18+,19-/m0/s1
InChIKeyVUJVNGQCYBLPSH-OTWHNJEPSA-N
MW370.65 g/mol
LogP6.18
Rot. Bonds10

About methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate

methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate (PubChem CID 70658850) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate
PubChem CID70658850
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Namemethyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C21H42O3Si/c1-17-14-15-18(16-24-25(6,7)21(2,3)4)19(17)12-10-8-9-11-13-20(22)23-5/h17-19H,8-16H2,1-7H3/t17-,18+,19-/m0/s1
InChIKeyVUJVNGQCYBLPSH-OTWHNJEPSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate (CID 70658850) is methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1C.
What is the InChIKey of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate?
The InChIKey is VUJVNGQCYBLPSH-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-17-14-15-18(16-24-25(6,7)21(2,3)4)19(17)12-10-8-9-11-13-20(22)23-5/h17-19H,8-16H2,1-7H3/t17-,18+,19-/m0/s1.
What are the key properties of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate?
methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate has a molecular weight of 370.65 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclopentyl]heptanoate is sourced from PubChem (CID 70658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).