(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one

C27H48O2Sn — CID 10392029

IUPAC(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCCC[C@@]23CCC(=O)C[C@@H]13)(CCCC)CCCC
InChIInChI=1S/C15H21O2.3C4H9.Sn/c1-11-10-15(17)7-4-2-3-6-14(15)8-5-12(16)9-13(11)14;3*1-3-4-2;/h1,13,17H,2-10H2;3*1,3-4H2,2H3;/t13-,14-,15+;;;;/m0..../s1
InChIKeyMUFSXCOHDGZOFD-KVFPPQEHSA-N
MW523.39 g/mol
LogP7.76
Rot. Bonds10

About (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one

(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one (PubChem CID 10392029) has the molecular formula C27H48O2Sn and a molecular weight of 523.39 g/mol. Its IUPAC name is (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one.

Molecular Properties

Compound Name(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one
PubChem CID10392029
Molecular FormulaC27H48O2Sn
Molecular Weight523.39 g/mol
Exact Mass524.27
IUPAC Name(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCCC[C@@]23CCC(=O)C[C@@H]13)(CCCC)CCCC
InChIInChI=1S/C15H21O2.3C4H9.Sn/c1-11-10-15(17)7-4-2-3-6-14(15)8-5-12(16)9-13(11)14;3*1-3-4-2;/h1,13,17H,2-10H2;3*1,3-4H2,2H3;/t13-,14-,15+;;;;/m0..../s1
InChIKeyMUFSXCOHDGZOFD-KVFPPQEHSA-N
XLogP7.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one?
The IUPAC name of (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one (CID 10392029) is (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one.
What is the SMILES notation for (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one?
The canonical SMILES for (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one is CCCC[Sn](/C=C1\C[C@]2(O)CCCCC[C@@]23CCC(=O)C[C@@H]13)(CCCC)CCCC.
What is the InChIKey of (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one?
The InChIKey is MUFSXCOHDGZOFD-KVFPPQEHSA-N. The full InChI is InChI=1S/C15H21O2.3C4H9.Sn/c1-11-10-15(17)7-4-2-3-6-14(15)8-5-12(16)9-13(11)14;3*1-3-4-2;/h1,13,17H,2-10H2;3*1,3-4H2,2H3;/t13-,14-,15+;;;;/m0..../s1.
What are the key properties of (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one?
(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one has a molecular weight of 523.39 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one is sourced from PubChem (CID 10392029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).