tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane

C24H42O3Sn — CID 10720099

IUPACtributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@]12C=C[C@@H]3CO[C@@H]4O[C@@H](C)[C@H](OC1)[C@H]2[C@@H]43
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-11-9-7(4-13-11)2-3-8-5-14-12(15-6)10(8)9;3*1-3-4-2;/h2-3,6,8-12H,4-5H2,1H3;3*1,3-4H2,2H3;/t6-,8+,9+,10-,11-,12+;;;;/m0..../s1
InChIKeyJNYSYMHXRGKJPB-CEXAIQJFSA-N
MW497.31 g/mol
LogP6.17
Rot. Bonds10

About tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane

tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane (PubChem CID 10720099) has the molecular formula C24H42O3Sn and a molecular weight of 497.31 g/mol. Its IUPAC name is tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane.

Molecular Properties

Compound Nametributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane
PubChem CID10720099
Molecular FormulaC24H42O3Sn
Molecular Weight497.31 g/mol
Exact Mass498.22
IUPAC Nametributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@]12C=C[C@@H]3CO[C@@H]4O[C@@H](C)[C@H](OC1)[C@H]2[C@@H]43
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-11-9-7(4-13-11)2-3-8-5-14-12(15-6)10(8)9;3*1-3-4-2;/h2-3,6,8-12H,4-5H2,1H3;3*1,3-4H2,2H3;/t6-,8+,9+,10-,11-,12+;;;;/m0..../s1
InChIKeyJNYSYMHXRGKJPB-CEXAIQJFSA-N
XLogP6.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane with MolForge

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Related Compounds

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(4aR,4bR,8aS,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
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(1S,2R,6R,8R,9S)-8-[(1R,2R,3S,4S)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
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(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100942568

Frequently Asked Questions

What is the IUPAC name of tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane?
The IUPAC name of tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane (CID 10720099) is tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane.
What is the SMILES notation for tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane?
The canonical SMILES for tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane is CCCC[Sn](CCCC)(CCCC)[C@]12C=C[C@@H]3CO[C@@H]4O[C@@H](C)[C@H](OC1)[C@H]2[C@@H]43.
What is the InChIKey of tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane?
The InChIKey is JNYSYMHXRGKJPB-CEXAIQJFSA-N. The full InChI is InChI=1S/C12H15O3.3C4H9.Sn/c1-6-11-9-7(4-13-11)2-3-8-5-14-12(15-6)10(8)9;3*1-3-4-2;/h2-3,6,8-12H,4-5H2,1H3;3*1,3-4H2,2H3;/t6-,8+,9+,10-,11-,12+;;;;/m0..../s1.
What are the key properties of tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane?
tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane has a molecular weight of 497.31 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane is sourced from PubChem (CID 10720099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).