tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane

C27H48O3Sn — CID 15358411

IUPACtributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@H](CC)O[C@@H](c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H21O3.3C4H9.Sn/c1-4-10-16-14(12-8-6-5-7-9-12)13-11-17-15(2,3)18-13;3*1-3-4-2;/h5-10,13-14H,4,11H2,1-3H3;3*1,3-4H2,2H3;/t13-,14+;;;;/m1..../s1
InChIKeyLQCDAJVDIAFMQU-DLSZIHIJSA-N
MW539.39 g/mol
LogP8.06
Rot. Bonds15

About tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane

tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane (PubChem CID 15358411) has the molecular formula C27H48O3Sn and a molecular weight of 539.39 g/mol. Its IUPAC name is tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane.

Molecular Properties

Compound Nametributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane
PubChem CID15358411
Molecular FormulaC27H48O3Sn
Molecular Weight539.39 g/mol
Exact Mass540.26
IUPAC Nametributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@H](CC)O[C@@H](c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H21O3.3C4H9.Sn/c1-4-10-16-14(12-8-6-5-7-9-12)13-11-17-15(2,3)18-13;3*1-3-4-2;/h5-10,13-14H,4,11H2,1-3H3;3*1,3-4H2,2H3;/t13-,14+;;;;/m1..../s1
InChIKeyLQCDAJVDIAFMQU-DLSZIHIJSA-N
XLogP8.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane with MolForge

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Related Compounds

(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tributylstannylmethanol
CID 11166077
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1R)-1-phenylethyl]pentan-1-amine
CID 15426191
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine
CID 67869377
(2R)-N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 90138229
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243
4-[1-(4-methoxyphenyl)butyl]-2,2-dimethyl-1,3-dioxolane
CID 173280424
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
2-[pentoxy(phenyl)methyl]oxirane
CID 56615808
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 66953641
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766

Frequently Asked Questions

What is the IUPAC name of tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane?
The IUPAC name of tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane (CID 15358411) is tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane.
What is the SMILES notation for tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane?
The canonical SMILES for tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane is CCCC[Sn](CCCC)(CCCC)[C@H](CC)O[C@@H](c1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane?
The InChIKey is LQCDAJVDIAFMQU-DLSZIHIJSA-N. The full InChI is InChI=1S/C15H21O3.3C4H9.Sn/c1-4-10-16-14(12-8-6-5-7-9-12)13-11-17-15(2,3)18-13;3*1-3-4-2;/h5-10,13-14H,4,11H2,1-3H3;3*1,3-4H2,2H3;/t13-,14+;;;;/m1..../s1.
What are the key properties of tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane?
tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane has a molecular weight of 539.39 g/mol, XLogP of 8.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(1R)-1-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxy]propyl]stannane is sourced from PubChem (CID 15358411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).