trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate

C18H36O4Si — CID 11791755

IUPACtrans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(CCCO[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)O
InChIInChI=1S/C18H36O4Si/c1-8-21-15(19)18(12-9-11-17(18,5)20)13-10-14-22-23(6,7)16(2,3)4/h20H,8-14H2,1-7H3/t17-,18-/m1/s1
InChIKeyZAMXSXNBMZTTCQ-QZTJIDSGSA-N
MW344.57 g/mol
LogP4.27
Rot. Bonds7

About trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate

trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate (PubChem CID 11791755) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate
PubChem CID11791755
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Nametrans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(CCCO[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)O
InChIInChI=1S/C18H36O4Si/c1-8-21-15(19)18(12-9-11-17(18,5)20)13-10-14-22-23(6,7)16(2,3)4/h20H,8-14H2,1-7H3/t17-,18-/m1/s1
InChIKeyZAMXSXNBMZTTCQ-QZTJIDSGSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.27
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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Related Compounds

(5R,9R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 135009534
tert-butyl (3S,5S,6S,7S,8S)-9-butoxy-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-4,4,6,8-tetramethylnonanoate
CID 89756605
4-Tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 91535617
ethyl 2-[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methylcyclopentyl]acetate
CID 10336779
Ethyl 6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)-2-methylhexanoate
CID 10545575
(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid
CID 10572505
ethyl 2-[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methylcyclopentyl]acetate
CID 10575965
trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-2-prop-2-enoxycyclopentane-1-carboxylate
CID 10715071
diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate
CID 11307301
2-trimethylsilylethyl (3R,7S,9R)-7-acetyloxy-3-hydroxy-3-methyl-9-triethylsilyloxydecanoate
CID 46844207
methyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]acetate
CID 56593895
diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate
CID 56593897

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate (CID 11791755) is trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate is CCOC(=O)[C@]1(CCCO[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)O.
What is the InChIKey of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate?
The InChIKey is ZAMXSXNBMZTTCQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-8-21-15(19)18(12-9-11-17(18,5)20)13-10-14-22-23(6,7)16(2,3)4/h20H,8-14H2,1-7H3/t17-,18-/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate?
trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate has a molecular weight of 344.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 11791755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).