methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C27H44O3Sn — CID 10650004

IUPACmethyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc([C@@H]2C[C@@H]3CC[C@@H](O3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C15H17O3.3C4H9.Sn/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11;3*1-3-4-2;/h3-6,11-14H,7-9H2,1H3;3*1,3-4H2,2H3;/t11-,12-,13+,14-;;;;/m0..../s1
InChIKeyWBTJVPDCXUBVLO-OAESBECVSA-N
MW535.36 g/mol
LogP6.57
Rot. Bonds12

About methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10650004) has the molecular formula C27H44O3Sn and a molecular weight of 535.36 g/mol. Its IUPAC name is methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10650004
Molecular FormulaC27H44O3Sn
Molecular Weight535.36 g/mol
Exact Mass536.23
IUPAC Namemethyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc([C@@H]2C[C@@H]3CC[C@@H](O3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C15H17O3.3C4H9.Sn/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11;3*1-3-4-2;/h3-6,11-14H,7-9H2,1H3;3*1,3-4H2,2H3;/t11-,12-,13+,14-;;;;/m0..../s1
InChIKeyWBTJVPDCXUBVLO-OAESBECVSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 10650004) is methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCCC[Sn](CCCC)(CCCC)c1ccc([C@@H]2C[C@@H]3CC[C@@H](O3)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is WBTJVPDCXUBVLO-OAESBECVSA-N. The full InChI is InChI=1S/C15H17O3.3C4H9.Sn/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11;3*1-3-4-2;/h3-6,11-14H,7-9H2,1H3;3*1,3-4H2,2H3;/t11-,12-,13+,14-;;;;/m0..../s1.
What are the key properties of methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 535.36 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10650004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).