methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate

C21H42O4Si — CID 68643471

IUPACmethyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](C)CC(O)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-16-14-19(22)18(15-25-26(6,7)21(2,3)4)17(16)12-10-8-9-11-13-20(23)24-5/h16-19,22H,8-15H2,1-7H3/t16-,17-,18+,19?/m0/s1
InChIKeySLSREVMERYLPOI-HTUJPFKRSA-N
MW386.65 g/mol
LogP5.15
Rot. Bonds10

About methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate

methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate (PubChem CID 68643471) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate
PubChem CID68643471
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Namemethyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](C)CC(O)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-16-14-19(22)18(15-25-26(6,7)21(2,3)4)17(16)12-10-8-9-11-13-20(23)24-5/h16-19,22H,8-15H2,1-7H3/t16-,17-,18+,19?/m0/s1
InChIKeySLSREVMERYLPOI-HTUJPFKRSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-hydroxy-5-methylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate (CID 68643471) is methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](C)CC(O)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate?
The InChIKey is SLSREVMERYLPOI-HTUJPFKRSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-16-14-19(22)18(15-25-26(6,7)21(2,3)4)17(16)12-10-8-9-11-13-20(23)24-5/h16-19,22H,8-15H2,1-7H3/t16-,17-,18+,19?/m0/s1.
What are the key properties of methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate?
methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate has a molecular weight of 386.65 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclopentyl]heptanoate is sourced from PubChem (CID 68643471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).