tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane

C26H52O3Sn — CID 164821954

IUPACtributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane
SMILESCCCC[Sn](/C=C/[C@@H](C)[C@H](OC)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC
InChIInChI=1S/C14H25O3.3C4H9.Sn/c1-7-9(3)12(16-6)14-13(17-14)10(4)11(8-2)15-5;3*1-3-4-2;/h1,7,9-14H,8H2,2-6H3;3*1,3-4H2,2H3;/t9-,10-,11+,12+,13-,14-;;;;/m1..../s1
InChIKeyGFXMAWCRZZVQJG-CZEVYEOUSA-N
MW531.41 g/mol
LogP7.41
Rot. Bonds18

About tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane

tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane (PubChem CID 164821954) has the molecular formula C26H52O3Sn and a molecular weight of 531.41 g/mol. Its IUPAC name is tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane
PubChem CID164821954
Molecular FormulaC26H52O3Sn
Molecular Weight531.41 g/mol
Exact Mass532.29
IUPAC Nametributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane
SMILESCCCC[Sn](/C=C/[C@@H](C)[C@H](OC)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC
InChIInChI=1S/C14H25O3.3C4H9.Sn/c1-7-9(3)12(16-6)14-13(17-14)10(4)11(8-2)15-5;3*1-3-4-2;/h1,7,9-14H,8H2,2-6H3;3*1,3-4H2,2H3;/t9-,10-,11+,12+,13-,14-;;;;/m1..../s1
InChIKeyGFXMAWCRZZVQJG-CZEVYEOUSA-N
XLogP7.41
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane?
The IUPAC name of tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane (CID 164821954) is tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane.
What is the SMILES notation for tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane?
The canonical SMILES for tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane is CCCC[Sn](/C=C/[C@@H](C)[C@H](OC)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC.
What is the InChIKey of tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane?
The InChIKey is GFXMAWCRZZVQJG-CZEVYEOUSA-N. The full InChI is InChI=1S/C14H25O3.3C4H9.Sn/c1-7-9(3)12(16-6)14-13(17-14)10(4)11(8-2)15-5;3*1-3-4-2;/h1,7,9-14H,8H2,2-6H3;3*1,3-4H2,2H3;/t9-,10-,11+,12+,13-,14-;;;;/m1..../s1.
What are the key properties of tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane?
tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane has a molecular weight of 531.41 g/mol, XLogP of 7.41, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E,3R,4S)-4-methoxy-4-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-3-methylbut-1-enyl]stannane is sourced from PubChem (CID 164821954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).