tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane

C24H42O3Sn — CID 10601349

IUPACtributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C[C@]12C=C3CO[C@@H]4O[C@@H](C)[C@H](OC1)[C@H]2[C@H]34
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-10-9-8-7(4-13-11(8)15-6)3-12(9,2)5-14-10;3*1-3-4-2;/h3,6,8-11H,2,4-5H2,1H3;3*1,3-4H2,2H3;/t6-,8-,9+,10-,11+,12-;;;;/m0..../s1
InChIKeyZVHRTBXIDGMDJX-SLOXQWTOSA-N
MW497.31 g/mol
LogP6.17
Rot. Bonds11

About tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane

tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane (PubChem CID 10601349) has the molecular formula C24H42O3Sn and a molecular weight of 497.31 g/mol. Its IUPAC name is tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane.

Molecular Properties

Compound Nametributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane
PubChem CID10601349
Molecular FormulaC24H42O3Sn
Molecular Weight497.31 g/mol
Exact Mass498.22
IUPAC Nametributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C[C@]12C=C3CO[C@@H]4O[C@@H](C)[C@H](OC1)[C@H]2[C@H]34
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-10-9-8-7(4-13-11(8)15-6)3-12(9,2)5-14-10;3*1-3-4-2;/h3,6,8-11H,2,4-5H2,1H3;3*1,3-4H2,2H3;/t6-,8-,9+,10-,11+,12-;;;;/m0..../s1
InChIKeyZVHRTBXIDGMDJX-SLOXQWTOSA-N
XLogP6.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
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-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane with MolForge

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Related Compounds

(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
CID 10584482
(1R,7R,10R,12S,13S,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-ene
CID 10679881
tributyl-[[(1R,4R,6S,7R,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-10(13)-en-1-yl]methyl]stannane
CID 10505459
tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-3-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-12-ylidene]methyl]stannane
CID 10696625
tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane
CID 10767604

Frequently Asked Questions

What is the IUPAC name of tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane?
The IUPAC name of tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane (CID 10601349) is tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane.
What is the SMILES notation for tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane?
The canonical SMILES for tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane is CCCC[Sn](CCCC)(CCCC)C[C@]12C=C3CO[C@@H]4O[C@@H](C)[C@H](OC1)[C@H]2[C@H]34.
What is the InChIKey of tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane?
The InChIKey is ZVHRTBXIDGMDJX-SLOXQWTOSA-N. The full InChI is InChI=1S/C12H15O3.3C4H9.Sn/c1-6-10-9-8-7(4-13-11(8)15-6)3-12(9,2)5-14-10;3*1-3-4-2;/h3,6,8-11H,2,4-5H2,1H3;3*1,3-4H2,2H3;/t6-,8-,9+,10-,11+,12-;;;;/m0..../s1.
What are the key properties of tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane?
tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane has a molecular weight of 497.31 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane is sourced from PubChem (CID 10601349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).