methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C27H44O3Sn — CID 69023126

IUPACmethyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(C2CC3CCC(O3)C2C(=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;
InChIKeyWBTJVPDCXUBVLO-UHFFFAOYSA-N
MW535.36 g/mol
LogP6.57
Rot. Bonds12

About methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 69023126) has the molecular formula C27H44O3Sn and a molecular weight of 535.36 g/mol. Its IUPAC name is methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID69023126
Molecular FormulaC27H44O3Sn
Molecular Weight535.36 g/mol
Exact Mass536.23
IUPAC Namemethyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(C2CC3CCC(O3)C2C(=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;
InChIKeyWBTJVPDCXUBVLO-UHFFFAOYSA-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

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Related Compounds

methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10650004
methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57254226
methyl (1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69021407
methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 11493569
methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 101385012
methyl (1R,2S,3R,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 11695587
1-[(1R,2S,3R)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930271
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91118420
8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 59036562
methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 18756295
[5-(4-tributylstannylphenyl)oxolan-3-yl] acetate
CID 69183346
N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine
CID 87680930

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 69023126) is methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCCC[Sn](CCCC)(CCCC)c1ccc(C2CC3CCC(O3)C2C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is WBTJVPDCXUBVLO-UHFFFAOYSA-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;.
What are the key properties of methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 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 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 69023126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).