tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane

C27H54O2Sn — CID 13294204

IUPACtributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane
SMILESC/C=C/[C@H](OCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C15H27O2.3C4H9.Sn/c1-5-6-9-16-11-17-15-10-13(4)7-8-14(15)12(2)3;3*1-3-4-2;/h5-6,9,12-15H,7-8,10-11H2,1-4H3;3*1,3-4H2,2H3;/b6-5+;;;;/t13-,14+,15-;;;;/m1..../s1
InChIKeySXWKOUVRXBQNQK-WVLXNHMISA-N
MW529.44 g/mol
LogP8.77
Rot. Bonds16

About tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane

tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane (PubChem CID 13294204) has the molecular formula C27H54O2Sn and a molecular weight of 529.44 g/mol. Its IUPAC name is tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane
PubChem CID13294204
Molecular FormulaC27H54O2Sn
Molecular Weight529.44 g/mol
Exact Mass530.31
IUPAC Nametributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane
SMILESC/C=C/[C@H](OCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C15H27O2.3C4H9.Sn/c1-5-6-9-16-11-17-15-10-13(4)7-8-14(15)12(2)3;3*1-3-4-2;/h5-6,9,12-15H,7-8,10-11H2,1-4H3;3*1,3-4H2,2H3;/b6-5+;;;;/t13-,14+,15-;;;;/m1..../s1
InChIKeySXWKOUVRXBQNQK-WVLXNHMISA-N
XLogP8.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane?
The IUPAC name of tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane (CID 13294204) is tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane.
What is the SMILES notation for tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane?
The canonical SMILES for tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane is C/C=C/[C@H](OCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane?
The InChIKey is SXWKOUVRXBQNQK-WVLXNHMISA-N. The full InChI is InChI=1S/C15H27O2.3C4H9.Sn/c1-5-6-9-16-11-17-15-10-13(4)7-8-14(15)12(2)3;3*1-3-4-2;/h5-6,9,12-15H,7-8,10-11H2,1-4H3;3*1,3-4H2,2H3;/b6-5+;;;;/t13-,14+,15-;;;;/m1..../s1.
What are the key properties of tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane?
tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane has a molecular weight of 529.44 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethoxy]but-2-enyl]stannane is sourced from PubChem (CID 13294204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).