methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate

C21H42O4Sn — CID 139263779

IUPACmethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate
SMILESCCCC[Sn](CCCC)(CCCC)[C@@H](CC(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H15O4.3C4H9.Sn/c1-9(2)12-6-7(13-9)4-5-8(10)11-3;3*1-3-4-2;/h4,7H,5-6H2,1-3H3;3*1,3-4H2,2H3;/t7-;;;;/m0..../s1
InChIKeyCYIKWXJJMRKOBN-HEDVWWMMSA-N
MW477.27 g/mol
LogP5.92
Rot. Bonds13

About methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate

methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate (PubChem CID 139263779) has the molecular formula C21H42O4Sn and a molecular weight of 477.27 g/mol. Its IUPAC name is methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate
PubChem CID139263779
Molecular FormulaC21H42O4Sn
Molecular Weight477.27 g/mol
Exact Mass478.21
IUPAC Namemethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate
SMILESCCCC[Sn](CCCC)(CCCC)[C@@H](CC(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H15O4.3C4H9.Sn/c1-9(2)12-6-7(13-9)4-5-8(10)11-3;3*1-3-4-2;/h4,7H,5-6H2,1-3H3;3*1,3-4H2,2H3;/t7-;;;;/m0..../s1
InChIKeyCYIKWXJJMRKOBN-HEDVWWMMSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.27
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate?
The IUPAC name of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate (CID 139263779) is methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate?
The canonical SMILES for methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate is CCCC[Sn](CCCC)(CCCC)[C@@H](CC(=O)OC)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate?
The InChIKey is CYIKWXJJMRKOBN-HEDVWWMMSA-N. The full InChI is InChI=1S/C9H15O4.3C4H9.Sn/c1-9(2)12-6-7(13-9)4-5-8(10)11-3;3*1-3-4-2;/h4,7H,5-6H2,1-3H3;3*1,3-4H2,2H3;/t7-;;;;/m0..../s1.
What are the key properties of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate?
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate has a molecular weight of 477.27 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate is sourced from PubChem (CID 139263779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).