methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate

C21H40O4Si — CID 10715072

IUPACmethyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C(C)=O
InChIInChI=1S/C21H40O4Si/c1-16(22)17-14-15-19(25-26(6,7)21(2,3)4)18(17)12-10-8-9-11-13-20(23)24-5/h17-19H,8-15H2,1-7H3/t17-,18-,19+/m1/s1
InChIKeyQCEDAZIPYPVPLJ-QRVBRYPASA-N
MW384.63 g/mol
LogP5.51
Rot. Bonds10

About methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate

methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate (PubChem CID 10715072) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
PubChem CID10715072
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Namemethyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C(C)=O
InChIInChI=1S/C21H40O4Si/c1-16(22)17-14-15-19(25-26(6,7)21(2,3)4)18(17)12-10-8-9-11-13-20(23)24-5/h17-19H,8-15H2,1-7H3/t17-,18-,19+/m1/s1
InChIKeyQCEDAZIPYPVPLJ-QRVBRYPASA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 15224617
propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 56961902
7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
CID 68285320
7-[3-[Tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
CID 77463141
methyl (5S)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 88445821
7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]-2-propan-2-ylheptanoic acid
CID 89766561
butyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 173576484
methyl 7-[(1S,2R,3R)-5-oxo-2-tributylstannyl-3-triethylsilyloxycyclopentyl]heptanoate
CID 14297154
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate
CID 134905985
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
13,14-Dihydro-15-keto-PGF-1A, TMS
CID 91752938
Prostan-1-oic acid, 7,9,13-tris[(trimethylsilyl)oxy]-, methyl ester, (9alpha)-
CID 599798

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate (CID 10715072) is methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C(C)=O.
What is the InChIKey of methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
The InChIKey is QCEDAZIPYPVPLJ-QRVBRYPASA-N. The full InChI is InChI=1S/C21H40O4Si/c1-16(22)17-14-15-19(25-26(6,7)21(2,3)4)18(17)12-10-8-9-11-13-20(23)24-5/h17-19H,8-15H2,1-7H3/t17-,18-,19+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate has a molecular weight of 384.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate is sourced from PubChem (CID 10715072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).