ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate

C23H48O4Si2 — CID 10670985

IUPACethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-13-25-21(24)15-18-14-20(27-29(11,12)23(6,7)8)17(2)19(18)16-26-28(9,10)22(3,4)5/h17-20H,13-16H2,1-12H3/t17-,18+,19-,20+/m1/s1
InChIKeyYSLOENNVCAEFIQ-WCIQWLHISA-N
MW444.81 g/mol
LogP6.62
Rot. Bonds8

About ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate

ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate (PubChem CID 10670985) has the molecular formula C23H48O4Si2 and a molecular weight of 444.81 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
PubChem CID10670985
Molecular FormulaC23H48O4Si2
Molecular Weight444.81 g/mol
Exact Mass444.31
IUPAC Nameethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-13-25-21(24)15-18-14-20(27-29(11,12)23(6,7)8)17(2)19(18)16-26-28(9,10)22(3,4)5/h17-20H,13-16H2,1-12H3/t17-,18+,19-,20+/m1/s1
InChIKeyYSLOENNVCAEFIQ-WCIQWLHISA-N
XLogP6.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56628355
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56975593
(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70430627
(3AR,4S,5R,6AS)-5-((Tert-butyldimethylsilyl)oxy)-4-(((tert-butyldimethylsilyl)oxy)methyl)hexahydro-2H-cyclopenta[B]furan-2-one
CID 11795287
(3aR,4S,5R,6aS)-5-triethylsilyloxy-4-(triethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14216160
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
Prostan-1-oic acid, 6,9-epoxy-11,15-bis[(trimethylsilyl)oxy]-, methyl ester, (15S)-
CID 582337
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
Cyclopentaneheptanoic acid, 3,5-dihydroxy-2-[(trimethylsiloxy)methyl]-, methyl ester, diacetate
CID 628211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate (CID 10670985) is ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate is CCOC(=O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate?
The InChIKey is YSLOENNVCAEFIQ-WCIQWLHISA-N. The full InChI is InChI=1S/C23H48O4Si2/c1-13-25-21(24)15-18-14-20(27-29(11,12)23(6,7)8)17(2)19(18)16-26-28(9,10)22(3,4)5/h17-20H,13-16H2,1-12H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate?
ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate has a molecular weight of 444.81 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate is sourced from PubChem (CID 10670985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).