1-O-methyl 5-O-tribenzylstannyl pentanedioate

C27H30O4Sn — CID 16689325

IUPAC1-O-methyl 5-O-tribenzylstannyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/3C7H7.C6H10O4.Sn/c3*1-7-5-3-2-4-6-7;1-10-6(9)4-2-3-5(7)8;/h3*2-6H,1H2;2-4H2,1H3,(H,7,8);/q;;;;+1/p-1
InChIKeyJUBGWYUGSKWBSA-UHFFFAOYSA-M
MW537.24 g/mol
LogP5.16
Rot. Bonds11

About 1-O-methyl 5-O-tribenzylstannyl pentanedioate

1-O-methyl 5-O-tribenzylstannyl pentanedioate (PubChem CID 16689325) has the molecular formula C27H30O4Sn and a molecular weight of 537.24 g/mol. Its IUPAC name is 1-O-methyl 5-O-tribenzylstannyl pentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-tribenzylstannyl pentanedioate
PubChem CID16689325
Molecular FormulaC27H30O4Sn
Molecular Weight537.24 g/mol
Exact Mass538.12
IUPAC Name1-O-methyl 5-O-tribenzylstannyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/3C7H7.C6H10O4.Sn/c3*1-7-5-3-2-4-6-7;1-10-6(9)4-2-3-5(7)8;/h3*2-6H,1H2;2-4H2,1H3,(H,7,8);/q;;;;+1/p-1
InChIKeyJUBGWYUGSKWBSA-UHFFFAOYSA-M
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.24
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-tribenzylstannyl pentanedioate?
The IUPAC name of 1-O-methyl 5-O-tribenzylstannyl pentanedioate (CID 16689325) is 1-O-methyl 5-O-tribenzylstannyl pentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-tribenzylstannyl pentanedioate?
The canonical SMILES for 1-O-methyl 5-O-tribenzylstannyl pentanedioate is COC(=O)CCCC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-O-methyl 5-O-tribenzylstannyl pentanedioate?
The InChIKey is JUBGWYUGSKWBSA-UHFFFAOYSA-M. The full InChI is InChI=1S/3C7H7.C6H10O4.Sn/c3*1-7-5-3-2-4-6-7;1-10-6(9)4-2-3-5(7)8;/h3*2-6H,1H2;2-4H2,1H3,(H,7,8);/q;;;;+1/p-1.
What are the key properties of 1-O-methyl 5-O-tribenzylstannyl pentanedioate?
1-O-methyl 5-O-tribenzylstannyl pentanedioate has a molecular weight of 537.24 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-tribenzylstannyl pentanedioate is sourced from PubChem (CID 16689325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).