tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane

C33H58O3Sn — CID 11238986

IUPACtributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane
SMILESCCCC[Sn](/C=C/CCC[C@@H]1C[C@H](CCCOCc2ccccc2)OC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C21H31O3.3C4H9.Sn/c1-4-5-7-13-19-16-20(24-21(2,3)23-19)14-10-15-22-17-18-11-8-6-9-12-18;3*1-3-4-2;/h1,4,6,8-9,11-12,19-20H,5,7,10,13-17H2,2-3H3;3*1,3-4H2,2H3;/t19-,20+;;;;/m1..../s1
InChIKeyITVCNHFDLJLVJS-MTWMUPKRSA-N
MW621.54 g/mol
LogP10.01
Rot. Bonds20

About tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane

tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane (PubChem CID 11238986) has the molecular formula C33H58O3Sn and a molecular weight of 621.54 g/mol. Its IUPAC name is tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane
PubChem CID11238986
Molecular FormulaC33H58O3Sn
Molecular Weight621.54 g/mol
Exact Mass622.34
IUPAC Nametributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane
SMILESCCCC[Sn](/C=C/CCC[C@@H]1C[C@H](CCCOCc2ccccc2)OC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C21H31O3.3C4H9.Sn/c1-4-5-7-13-19-16-20(24-21(2,3)23-19)14-10-15-22-17-18-11-8-6-9-12-18;3*1-3-4-2;/h1,4,6,8-9,11-12,19-20H,5,7,10,13-17H2,2-3H3;3*1,3-4H2,2H3;/t19-,20+;;;;/m1..../s1
InChIKeyITVCNHFDLJLVJS-MTWMUPKRSA-N
XLogP10.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane with MolForge

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Related Compounds

(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
tributyl-[(E)-5-phenylpent-1-enyl]stannane
CID 12793749
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
benzyl 5-tributylstannylpent-4-enoate
CID 68865303
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane?
The IUPAC name of tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane (CID 11238986) is tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane.
What is the SMILES notation for tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane?
The canonical SMILES for tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane is CCCC[Sn](/C=C/CCC[C@@H]1C[C@H](CCCOCc2ccccc2)OC(C)(C)O1)(CCCC)CCCC.
What is the InChIKey of tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane?
The InChIKey is ITVCNHFDLJLVJS-MTWMUPKRSA-N. The full InChI is InChI=1S/C21H31O3.3C4H9.Sn/c1-4-5-7-13-19-16-20(24-21(2,3)23-19)14-10-15-22-17-18-11-8-6-9-12-18;3*1-3-4-2;/h1,4,6,8-9,11-12,19-20H,5,7,10,13-17H2,2-3H3;3*1,3-4H2,2H3;/t19-,20+;;;;/m1..../s1.
What are the key properties of tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane?
tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane has a molecular weight of 621.54 g/mol, XLogP of 10.01, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane is sourced from PubChem (CID 11238986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).