methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate

C29H58O5Si2 — CID 91139778

IUPACmethyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate
SMILESCOC(=O)CCCCCC(C)C1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC=O
InChIInChI=1S/C29H58O5Si2/c1-22(17-14-13-15-19-26(31)32-8)27-23(18-16-20-30)24(33-35(9,10)28(2,3)4)21-25(27)34-36(11,12)29(5,6)7/h20,22-25,27H,13-19,21H2,1-12H3
InChIKeyNMPLXLDEAXXNOA-UHFFFAOYSA-N
MW542.95 g/mol
LogP8.14
Rot. Bonds14

About methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate

methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate (PubChem CID 91139778) has the molecular formula C29H58O5Si2 and a molecular weight of 542.95 g/mol. Its IUPAC name is methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate.

Molecular Properties

Compound Namemethyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate
PubChem CID91139778
Molecular FormulaC29H58O5Si2
Molecular Weight542.95 g/mol
Exact Mass542.38
IUPAC Namemethyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate
SMILESCOC(=O)CCCCCC(C)C1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC=O
InChIInChI=1S/C29H58O5Si2/c1-22(17-14-13-15-19-26(31)32-8)27-23(18-16-20-30)24(33-35(9,10)28(2,3)4)21-25(27)34-36(11,12)29(5,6)7/h20,22-25,27H,13-19,21H2,1-12H3
InChIKeyNMPLXLDEAXXNOA-UHFFFAOYSA-N
XLogP8.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.95
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate
CID 164667811
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
Methyl 5-(2-(3-oxooctyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)pentanoate
CID 612571
Methyl 3-(2-(3-oxooctyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)propanoate
CID 620294
Methyl 8-(2-(3-methoxy-3-oxopropyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)-6-oxooctanoate
CID 620295
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
methyl 2-[(1R,2S,3S,5R)-2-propyl-3,5-bis(trimethylsilyloxy)cyclopentyl]acetate
CID 101834150
methyl 2-[(1R,2R,3S,5R)-2-(7-methoxyheptyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]acetate
CID 101834154
methyl 7-[(1R,2R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 11307071
methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 12016389
hexahydro-5-[[(1,1-dimethylethyl)dimethylsilyl]-oxy]-4-[3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octyl)-2H-cyclopenta[b]furan-2-one
CID 13753822

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate?
The IUPAC name of methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate (CID 91139778) is methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate.
What is the SMILES notation for methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate?
The canonical SMILES for methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate is COC(=O)CCCCCC(C)C1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC=O.
What is the InChIKey of methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate?
The InChIKey is NMPLXLDEAXXNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O5Si2/c1-22(17-14-13-15-19-26(31)32-8)27-23(18-16-20-30)24(33-35(9,10)28(2,3)4)21-25(27)34-36(11,12)29(5,6)7/h20,22-25,27H,13-19,21H2,1-12H3.
What are the key properties of methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate?
methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate has a molecular weight of 542.95 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]octanoate is sourced from PubChem (CID 91139778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).