(1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol

C28H54O3Sn — CID 15970807

IUPAC(1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCCCC[Sn](CCCC)(CCCC)[C@@H]1C[C@@]2([C@@H](O)C3CCCCC3)O[C@H]1[C@@H](C)[C@@H](O)[C@H]2C
InChIInChI=1S/C16H27O3.3C4H9.Sn/c1-10-13-8-9-16(19-13,11(2)14(10)17)15(18)12-6-4-3-5-7-12;3*1-3-4-2;/h8,10-15,17-18H,3-7,9H2,1-2H3;3*1,3-4H2,2H3;/t10-,11-,13-,14-,15+,16-;;;;/m1..../s1
InChIKeyWTZMIJPCEYNUDM-IEMQWXCSSA-N
MW557.45 g/mol
LogP7.32
Rot. Bonds12

About (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol

(1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 15970807) has the molecular formula C28H54O3Sn and a molecular weight of 557.45 g/mol. Its IUPAC name is (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID15970807
Molecular FormulaC28H54O3Sn
Molecular Weight557.45 g/mol
Exact Mass558.31
IUPAC Name(1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCCCC[Sn](CCCC)(CCCC)[C@@H]1C[C@@]2([C@@H](O)C3CCCCC3)O[C@H]1[C@@H](C)[C@@H](O)[C@H]2C
InChIInChI=1S/C16H27O3.3C4H9.Sn/c1-10-13-8-9-16(19-13,11(2)14(10)17)15(18)12-6-4-3-5-7-12;3*1-3-4-2;/h8,10-15,17-18H,3-7,9H2,1-2H3;3*1,3-4H2,2H3;/t10-,11-,13-,14-,15+,16-;;;;/m1..../s1
InChIKeyWTZMIJPCEYNUDM-IEMQWXCSSA-N
XLogP7.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol (CID 15970807) is (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol is CCCC[Sn](CCCC)(CCCC)[C@@H]1C[C@@]2([C@@H](O)C3CCCCC3)O[C@H]1[C@@H](C)[C@@H](O)[C@H]2C.
What is the InChIKey of (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is WTZMIJPCEYNUDM-IEMQWXCSSA-N. The full InChI is InChI=1S/C16H27O3.3C4H9.Sn/c1-10-13-8-9-16(19-13,11(2)14(10)17)15(18)12-6-4-3-5-7-12;3*1-3-4-2;/h8,10-15,17-18H,3-7,9H2,1-2H3;3*1,3-4H2,2H3;/t10-,11-,13-,14-,15+,16-;;;;/m1..../s1.
What are the key properties of (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol?
(1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 557.45 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5S,6R)-1-[(S)-cyclohexyl(hydroxy)methyl]-2,4-dimethyl-6-tributylstannyl-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 15970807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).