(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one

C19H32O2Sn — CID 10251041

IUPAC(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one
SMILESCCCCC[C@@H](O[C@@H](C)CC(=O)c1ccccc1)[Sn](C)(C)C
InChIInChI=1S/C16H23O2.3CH3.Sn/c1-3-4-5-9-12-18-14(2)13-16(17)15-10-7-6-8-11-15;;;;/h6-8,10-12,14H,3-5,9,13H2,1-2H3;3*1H3;/t14-;;;;/m0..../s1
InChIKeyKFYGENJALARYQJ-XCYGSCDUSA-N
MW411.17 g/mol
LogP5.49
Rot. Bonds10

About (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one

(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one (PubChem CID 10251041) has the molecular formula C19H32O2Sn and a molecular weight of 411.17 g/mol. Its IUPAC name is (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one.

Molecular Properties

Compound Name(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one
PubChem CID10251041
Molecular FormulaC19H32O2Sn
Molecular Weight411.17 g/mol
Exact Mass412.14
IUPAC Name(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one
SMILESCCCCC[C@@H](O[C@@H](C)CC(=O)c1ccccc1)[Sn](C)(C)C
InChIInChI=1S/C16H23O2.3CH3.Sn/c1-3-4-5-9-12-18-14(2)13-16(17)15-10-7-6-8-11-15;;;;/h6-8,10-12,14H,3-5,9,13H2,1-2H3;3*1H3;/t14-;;;;/m0..../s1
InChIKeyKFYGENJALARYQJ-XCYGSCDUSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.17
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-amino-1-phenyloctadecan-1-one
CID 54040118
3-chloro-1-phenylnonan-1-one
CID 22934266
3-butyl-6-methoxy-1-phenylheptan-1-one
CID 70400379
3-chloro-1-phenylheptan-1-one
CID 11775823
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
2-aminodecyl benzoate
CID 141308993
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
2-phenacylhexanenitrile
CID 162717827
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-pentyl-1-phenylheptan-1-one
CID 67882345
4-bromo-1-phenyldecan-1-one
CID 69172735

Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one?
The IUPAC name of (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one (CID 10251041) is (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one.
What is the SMILES notation for (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one?
The canonical SMILES for (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one is CCCCC[C@@H](O[C@@H](C)CC(=O)c1ccccc1)[Sn](C)(C)C.
What is the InChIKey of (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one?
The InChIKey is KFYGENJALARYQJ-XCYGSCDUSA-N. The full InChI is InChI=1S/C16H23O2.3CH3.Sn/c1-3-4-5-9-12-18-14(2)13-16(17)15-10-7-6-8-11-15;;;;/h6-8,10-12,14H,3-5,9,13H2,1-2H3;3*1H3;/t14-;;;;/m0..../s1.
What are the key properties of (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one?
(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one has a molecular weight of 411.17 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one is sourced from PubChem (CID 10251041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).