ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

C21H34O4Si2 — CID 11575039

IUPACethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@](CO)(C1)OC2(C#C[Si](C)(C)C)C#C[Si](C)(C)C
InChIInChI=1S/C21H34O4Si2/c1-8-24-18(23)20-11-9-10-19(16-20,17-22)25-21(20,12-14-26(2,3)4)13-15-27(5,6)7/h22H,8-11,16-17H2,1-7H3/t19-,20+/m1/s1
InChIKeyVFNMHGHJZGHRLA-UXHICEINSA-N
MW406.67 g/mol
LogP3.37
Rot. Bonds3

About ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 11575039) has the molecular formula C21H34O4Si2 and a molecular weight of 406.67 g/mol. Its IUPAC name is ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID11575039
Molecular FormulaC21H34O4Si2
Molecular Weight406.67 g/mol
Exact Mass406.20
IUPAC Nameethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@](CO)(C1)OC2(C#C[Si](C)(C)C)C#C[Si](C)(C)C
InChIInChI=1S/C21H34O4Si2/c1-8-24-18(23)20-11-9-10-19(16-20,17-22)25-21(20,12-14-26(2,3)4)13-15-27(5,6)7/h22H,8-11,16-17H2,1-7H3/t19-,20+/m1/s1
InChIKeyVFNMHGHJZGHRLA-UXHICEINSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 102005142
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
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 1-(hydroxymethyl)-2-(2-trimethylsilylethynyl)cyclopropane-1-carboxylate
CID 123597559
methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate
CID 102377126
ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 138039631
diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
CID 11143411
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
CID 10067601
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
ethyl 1-(3-ethoxy-1-hydroxy-3-oxopropyl)cyclobutane-1-carboxylate
CID 102449614
ethyl (3aR,6aR)-6a-acetyloxy-2,2-diphenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate
CID 10475728

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 11575039) is ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)[C@]12CCC[C@](CO)(C1)OC2(C#C[Si](C)(C)C)C#C[Si](C)(C)C.
What is the InChIKey of ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is VFNMHGHJZGHRLA-UXHICEINSA-N. The full InChI is InChI=1S/C21H34O4Si2/c1-8-24-18(23)20-11-9-10-19(16-20,17-22)25-21(20,12-14-26(2,3)4)13-15-27(5,6)7/h22H,8-11,16-17H2,1-7H3/t19-,20+/m1/s1.
What are the key properties of ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 406.67 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 11575039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).