methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate

C23H44O4Sn — CID 19759826

IUPACmethyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCCCC[Sn](/C=C/C1CC(CC(=O)OC)OC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C11H17O4.3C4H9.Sn/c1-5-8-6-9(7-10(12)13-4)15-11(2,3)14-8;3*1-3-4-2;/h1,5,8-9H,6-7H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyKZEVJKUXKYNHBQ-UHFFFAOYSA-N
MW503.31 g/mol
LogP6.40
Rot. Bonds13

About methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate

methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate (PubChem CID 19759826) has the molecular formula C23H44O4Sn and a molecular weight of 503.31 g/mol. Its IUPAC name is methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
PubChem CID19759826
Molecular FormulaC23H44O4Sn
Molecular Weight503.31 g/mol
Exact Mass504.23
IUPAC Namemethyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCCCC[Sn](/C=C/C1CC(CC(=O)OC)OC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C11H17O4.3C4H9.Sn/c1-5-8-6-9(7-10(12)13-4)15-11(2,3)14-8;3*1-3-4-2;/h1,5,8-9H,6-7H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyKZEVJKUXKYNHBQ-UHFFFAOYSA-N
XLogP6.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate (CID 19759826) is methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate is CCCC[Sn](/C=C/C1CC(CC(=O)OC)OC(C)(C)O1)(CCCC)CCCC.
What is the InChIKey of methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is KZEVJKUXKYNHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O4.3C4H9.Sn/c1-5-8-6-9(7-10(12)13-4)15-11(2,3)14-8;3*1-3-4-2;/h1,5,8-9H,6-7H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 503.31 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 19759826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).