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

C26H50O4Sn — CID 11082137

IUPACbutyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C[C@H](/C=C/[Sn](CCCC)(CCCC)CCCC)OC(C)(C)O1
InChIInChI=1S/C14H23O4.3C4H9.Sn/c1-5-7-8-16-13(15)10-12-9-11(6-2)17-14(3,4)18-12;3*1-3-4-2;/h2,6,11-12H,5,7-10H2,1,3-4H3;3*1,3-4H2,2H3;/t11-,12+;;;;/m0..../s1
InChIKeyDSIOERHCMDFRNI-QHSFPFIWSA-N
MW545.39 g/mol
LogP7.57
Rot. Bonds16

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

butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate (PubChem CID 11082137) has the molecular formula C26H50O4Sn and a molecular weight of 545.39 g/mol. Its IUPAC name is butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
PubChem CID11082137
Molecular FormulaC26H50O4Sn
Molecular Weight545.39 g/mol
Exact Mass546.27
IUPAC Namebutyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C[C@H](/C=C/[Sn](CCCC)(CCCC)CCCC)OC(C)(C)O1
InChIInChI=1S/C14H23O4.3C4H9.Sn/c1-5-7-8-16-13(15)10-12-9-11(6-2)17-14(3,4)18-12;3*1-3-4-2;/h2,6,11-12H,5,7-10H2,1,3-4H3;3*1,3-4H2,2H3;/t11-,12+;;;;/m0..../s1
InChIKeyDSIOERHCMDFRNI-QHSFPFIWSA-N
XLogP7.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]prop-2-enoate
CID 10426646
N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide
CID 74326466
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
butyl 2-morpholin-2-ylacetate
CID 66434235
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid
CID 177428143
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate
CID 17138469
tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
CID 154077880
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate (CID 11082137) is butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate is CCCCOC(=O)C[C@H]1C[C@H](/C=C/[Sn](CCCC)(CCCC)CCCC)OC(C)(C)O1.
What is the InChIKey of butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is DSIOERHCMDFRNI-QHSFPFIWSA-N. The full InChI is InChI=1S/C14H23O4.3C4H9.Sn/c1-5-7-8-16-13(15)10-12-9-11(6-2)17-14(3,4)18-12;3*1-3-4-2;/h2,6,11-12H,5,7-10H2,1,3-4H3;3*1,3-4H2,2H3;/t11-,12+;;;;/m0..../s1.
What are the key properties of butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate?
butyl 2-[(4R,6R)-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, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4R,6R)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11082137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).