3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione

C16H22O4Sn — CID 16683974

IUPAC3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C8H6O4.2C4H9.Sn/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-4-2;/h1-4H,(H,9,10)(H,11,12);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyVYVFQBFOMKEKBG-UHFFFAOYSA-L
MW397.06 g/mol
LogP4.06
Rot. Bonds6

About 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione

3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione (PubChem CID 16683974) has the molecular formula C16H22O4Sn and a molecular weight of 397.06 g/mol. Its IUPAC name is 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione.

Molecular Properties

Compound Name3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione
PubChem CID16683974
Molecular FormulaC16H22O4Sn
Molecular Weight397.06 g/mol
Exact Mass398.05
IUPAC Name3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C8H6O4.2C4H9.Sn/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-4-2;/h1-4H,(H,9,10)(H,11,12);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyVYVFQBFOMKEKBG-UHFFFAOYSA-L
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.06
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione?
The IUPAC name of 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione (CID 16683974) is 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione.
What is the SMILES notation for 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione?
The canonical SMILES for 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione is CCCC[Sn]1(CCCC)OC(=O)c2ccccc2C(=O)O1.
What is the InChIKey of 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione?
The InChIKey is VYVFQBFOMKEKBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.2C4H9.Sn/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-4-2;/h1-4H,(H,9,10)(H,11,12);2*1,3-4H2,2H3;/q;;;+2/p-2.
What are the key properties of 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione?
3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione has a molecular weight of 397.06 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-2,4,3-benzodioxastannepine-1,5-dione is sourced from PubChem (CID 16683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).