tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate

C26H50O4Sn — CID 11734269

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCCCC[Sn](/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C14H23O4.3C4H9.Sn/c1-7-10-8-11(17-14(5,6)16-10)9-12(15)18-13(2,3)4;3*1-3-4-2;/h1,7,10-11H,8-9H2,2-6H3;3*1,3-4H2,2H3;/t10-,11-;;;;/m1..../s1
InChIKeyWEAMRWXFLQQMSZ-XGUKMECDSA-N
MW545.39 g/mol
LogP7.57
Rot. Bonds13

About tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate (PubChem CID 11734269) has the molecular formula C26H50O4Sn and a molecular weight of 545.39 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
PubChem CID11734269
Molecular FormulaC26H50O4Sn
Molecular Weight545.39 g/mol
Exact Mass546.27
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCCCC[Sn](/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C14H23O4.3C4H9.Sn/c1-7-10-8-11(17-14(5,6)16-10)9-12(15)18-13(2,3)4;3*1-3-4-2;/h1,7,10-11H,8-9H2,2-6H3;3*1,3-4H2,2H3;/t10-,11-;;;;/m1..../s1
InChIKeyWEAMRWXFLQQMSZ-XGUKMECDSA-N
XLogP7.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.39
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate (CID 11734269) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate is CCCC[Sn](/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)(CCCC)CCCC.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is WEAMRWXFLQQMSZ-XGUKMECDSA-N. The full InChI is InChI=1S/C14H23O4.3C4H9.Sn/c1-7-10-8-11(17-14(5,6)16-10)9-12(15)18-13(2,3)4;3*1-3-4-2;/h1,7,10-11H,8-9H2,2-6H3;3*1,3-4H2,2H3;/t10-,11-;;;;/m1..../s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 545.39 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11734269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).