tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane

C20H36OSn — CID 124919059

IUPACtributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane
SMILESCCCC[Sn](C#C[C@@]12CCCC[C@@H]1O2)(CCCC)CCCC
InChIInChI=1S/C8H9O.3C4H9.Sn/c1-2-8-6-4-3-5-7(8)9-8;3*1-3-4-2;/h7H,3-6H2;3*1,3-4H2,2H3;/t7-,8+;;;;/m0..../s1
InChIKeyIMFHULXDNGKCHU-JWQBCWJNSA-N
MW411.22 g/mol
LogP6.09
Rot. Bonds9

About tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane

tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane (PubChem CID 124919059) has the molecular formula C20H36OSn and a molecular weight of 411.22 g/mol. Its IUPAC name is tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane.

Molecular Properties

Compound Nametributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane
PubChem CID124919059
Molecular FormulaC20H36OSn
Molecular Weight411.22 g/mol
Exact Mass412.18
IUPAC Nametributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane
SMILESCCCC[Sn](C#C[C@@]12CCCC[C@@H]1O2)(CCCC)CCCC
InChIInChI=1S/C8H9O.3C4H9.Sn/c1-2-8-6-4-3-5-7(8)9-8;3*1-3-4-2;/h7H,3-6H2;3*1,3-4H2,2H3;/t7-,8+;;;;/m0..../s1
InChIKeyIMFHULXDNGKCHU-JWQBCWJNSA-N
XLogP6.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.22
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol
CID 86174062
tributyl(2-cyclobutylethynyl)stannane
CID 70009182
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
cis-(1R,2S)-2-(3-tributylstannylprop-2-ynyl)cyclohexan-1-ol
CID 177468630
3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol
CID 71336990
tributyl(6-tributylstannylhexa-1,5-diynyl)stannane
CID 15733956
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
1-propoxy-7-oxabicyclo[4.1.0]heptane
CID 54126480
(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole
CID 139265690
butane;bis(hexane);bis(methylcyclopentane)
CID 162195101
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469
2,4-dimethyl-1-oxaspiro[2.5]octane
CID 45120446

Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane?
The IUPAC name of tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane (CID 124919059) is tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane.
What is the SMILES notation for tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane?
The canonical SMILES for tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane is CCCC[Sn](C#C[C@@]12CCCC[C@@H]1O2)(CCCC)CCCC.
What is the InChIKey of tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane?
The InChIKey is IMFHULXDNGKCHU-JWQBCWJNSA-N. The full InChI is InChI=1S/C8H9O.3C4H9.Sn/c1-2-8-6-4-3-5-7(8)9-8;3*1-3-4-2;/h7H,3-6H2;3*1,3-4H2,2H3;/t7-,8+;;;;/m0..../s1.
What are the key properties of tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane?
tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane has a molecular weight of 411.22 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane is sourced from PubChem (CID 124919059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).