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

C24H42O3Sn — CID 10505459

IUPACtributyl-[[(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
SMILESCCCC[Sn](CCCC)(CCCC)C[C@]12C=C3CO[C@@H]4[C@H]3[C@H]1[C@H](OC2)O[C@H]4C
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-10-8-7(4-13-10)3-12(2)5-14-11(15-6)9(8)12;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
InChIKeyVEJTWRLFQKKRLM-FOJVGKLESA-N
MW497.31 g/mol
LogP6.17
Rot. Bonds11

About 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

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 (PubChem CID 10505459) has the molecular formula C24H42O3Sn and a molecular weight of 497.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametributyl-[[(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
PubChem CID10505459
Molecular FormulaC24H42O3Sn
Molecular Weight497.31 g/mol
Exact Mass498.22
IUPAC Nametributyl-[[(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
SMILESCCCC[Sn](CCCC)(CCCC)C[C@]12C=C3CO[C@@H]4[C@H]3[C@H]1[C@H](OC2)O[C@H]4C
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-10-8-7(4-13-10)3-12(2)5-14-11(15-6)9(8)12;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
InChIKeyVEJTWRLFQKKRLM-FOJVGKLESA-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-[[(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 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-[[(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
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-[(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
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
(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene
CID 101108559
(1S,2S,4S,5R,10R)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene
CID 101108560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[Sn](CCCC)(CCCC)C[C@]12C=C3CO[C@@H]4[C@H]3[C@H]1[C@H](OC2)O[C@H]4C.
What is the InChIKey of 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?
The InChIKey is VEJTWRLFQKKRLM-FOJVGKLESA-N. The full InChI is InChI=1S/C12H15O3.3C4H9.Sn/c1-6-10-8-7(4-13-10)3-12(2)5-14-11(15-6)9(8)12;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-[[(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?
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 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-[[(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 is sourced from PubChem (CID 10505459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).