(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one

C23H42O2Sn — CID 10928786

IUPAC(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
SMILESCCCC[Sn](/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)(CCCC)CCCC
InChIInChI=1S/C11H15O2.3C4H9.Sn/c1-5-8-7(2)10(13)9(12)6-11(8,3)4;3*1-3-4-2;/h1,5,9,12H,6H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m0..../s1
InChIKeyMEUCLULZHXYLMU-ZWACTXNCSA-N
MW469.30 g/mol
LogP6.61
Rot. Bonds11

About (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one

(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one (PubChem CID 10928786) has the molecular formula C23H42O2Sn and a molecular weight of 469.30 g/mol. Its IUPAC name is (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
PubChem CID10928786
Molecular FormulaC23H42O2Sn
Molecular Weight469.30 g/mol
Exact Mass470.22
IUPAC Name(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
SMILESCCCC[Sn](/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)(CCCC)CCCC
InChIInChI=1S/C11H15O2.3C4H9.Sn/c1-5-8-7(2)10(13)9(12)6-11(8,3)4;3*1-3-4-2;/h1,5,9,12H,6H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m0..../s1
InChIKeyMEUCLULZHXYLMU-ZWACTXNCSA-N
XLogP6.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one?
The IUPAC name of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one (CID 10928786) is (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one is CCCC[Sn](/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)(CCCC)CCCC.
What is the InChIKey of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one?
The InChIKey is MEUCLULZHXYLMU-ZWACTXNCSA-N. The full InChI is InChI=1S/C11H15O2.3C4H9.Sn/c1-5-8-7(2)10(13)9(12)6-11(8,3)4;3*1-3-4-2;/h1,5,9,12H,6H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m0..../s1.
What are the key properties of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one?
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one has a molecular weight of 469.30 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10928786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).