trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate

C21H36O5Si2 — CID 11517474

IUPACtrans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(O)(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CCC[C@@](O)(CO)C1
InChIInChI=1S/C21H36O5Si2/c1-8-26-18(23)20(11-9-10-19(24,16-20)17-22)21(25,12-14-27(2,3)4)13-15-28(5,6)7/h22,24-25H,8-11,16-17H2,1-7H3/t19-,20-/m0/s1
InChIKeyZCBZLJMCFNWLJS-PMACEKPBSA-N
MW424.69 g/mol
LogP2.33
Rot. Bonds4

About trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate

trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 11517474) has the molecular formula C21H36O5Si2 and a molecular weight of 424.69 g/mol. Its IUPAC name is trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID11517474
Molecular FormulaC21H36O5Si2
Molecular Weight424.69 g/mol
Exact Mass424.21
IUPAC Nametrans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(O)(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CCC[C@@](O)(CO)C1
InChIInChI=1S/C21H36O5Si2/c1-8-26-18(23)20(11-9-10-19(24,16-20)17-22)21(25,12-14-27(2,3)4)13-15-28(5,6)7/h22,24-25H,8-11,16-17H2,1-7H3/t19-,20-/m0/s1
InChIKeyZCBZLJMCFNWLJS-PMACEKPBSA-N
XLogP2.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11575039
diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
CID 11143411
ethyl 1-(hydroxymethyl)-2-(2-trimethylsilylethynyl)cyclopropane-1-carboxylate
CID 123597559
ethyl 1-(3-ethoxy-1-hydroxy-3-oxopropyl)cyclobutane-1-carboxylate
CID 102449614
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 11735992
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl 1-trimethylsilyloxycyclohexane-1-carboxylate
CID 141498306
4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
CID 141202240
ethyl (1S,5R)-5-aminobicyclo[3.2.1]octane-1-carboxylate
CID 124637713
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate (CID 11517474) is trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate is CCOC(=O)[C@]1(C(O)(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CCC[C@@](O)(CO)C1.
What is the InChIKey of trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is ZCBZLJMCFNWLJS-PMACEKPBSA-N. The full InChI is InChI=1S/C21H36O5Si2/c1-8-26-18(23)20(11-9-10-19(24,16-20)17-22)21(25,12-14-27(2,3)4)13-15-28(5,6)7/h22,24-25H,8-11,16-17H2,1-7H3/t19-,20-/m0/s1.
What are the key properties of trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate?
trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 424.69 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11517474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).