tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane

C27H50O6Sn — CID 11028323

IUPACtributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane
SMILESCCCC[Sn](C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)(CCCC)CCCC
InChIInChI=1S/C15H23O6.3C4H9.Sn/c1-6-7-16-13-12-11(20-15(4,5)21-12)10-9(18-13)8-17-14(2,3)19-10;3*1-3-4-2;/h6-7,9-13H,1,8H2,2-5H3;3*1,3-4H2,2H3;/b7-6-;;;;/t9-,10-,11+,12+,13+;;;;/m1..../s1
InChIKeyNCVQQFGOYFBAFL-GXSNCVARSA-N
MW589.40 g/mol
LogP6.76
Rot. Bonds13

About tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane

tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane (PubChem CID 11028323) has the molecular formula C27H50O6Sn and a molecular weight of 589.40 g/mol. Its IUPAC name is tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane
PubChem CID11028323
Molecular FormulaC27H50O6Sn
Molecular Weight589.40 g/mol
Exact Mass590.26
IUPAC Nametributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane
SMILESCCCC[Sn](C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)(CCCC)CCCC
InChIInChI=1S/C15H23O6.3C4H9.Sn/c1-6-7-16-13-12-11(20-15(4,5)21-12)10-9(18-13)8-17-14(2,3)19-10;3*1-3-4-2;/h6-7,9-13H,1,8H2,2-5H3;3*1,3-4H2,2H3;/b7-6-;;;;/t9-,10-,11+,12+,13+;;;;/m1..../s1
InChIKeyNCVQQFGOYFBAFL-GXSNCVARSA-N
XLogP6.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.40
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane?
The IUPAC name of tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane (CID 11028323) is tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane.
What is the SMILES notation for tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane?
The canonical SMILES for tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane is CCCC[Sn](C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)(CCCC)CCCC.
What is the InChIKey of tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane?
The InChIKey is NCVQQFGOYFBAFL-GXSNCVARSA-N. The full InChI is InChI=1S/C15H23O6.3C4H9.Sn/c1-6-7-16-13-12-11(20-15(4,5)21-12)10-9(18-13)8-17-14(2,3)19-10;3*1-3-4-2;/h6-7,9-13H,1,8H2,2-5H3;3*1,3-4H2,2H3;/b7-6-;;;;/t9-,10-,11+,12+,13+;;;;/m1..../s1.
What are the key properties of tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane?
tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane has a molecular weight of 589.40 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane is sourced from PubChem (CID 11028323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).