[(4S,5R)-5-phenylselanyloctan-4-yl] acetate

C16H24O2Se — CID 102485999

IUPAC[(4S,5R)-5-phenylselanyloctan-4-yl] acetate
SMILESCCC[C@H](OC(C)=O)[C@@H](CCC)[Se]c1ccccc1
InChIInChI=1S/C16H24O2Se/c1-4-9-15(18-13(3)17)16(10-5-2)19-14-11-7-6-8-12-14/h6-8,11-12,15-16H,4-5,9-10H2,1-3H3/t15-,16+/m0/s1
InChIKeySZJUWMPWSOZICR-JKSUJKDBSA-N
MW327.33 g/mol
LogP3.34
Rot. Bonds8

About [(4S,5R)-5-phenylselanyloctan-4-yl] acetate

[(4S,5R)-5-phenylselanyloctan-4-yl] acetate (PubChem CID 102485999) has the molecular formula C16H24O2Se and a molecular weight of 327.33 g/mol. Its IUPAC name is [(4S,5R)-5-phenylselanyloctan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-5-phenylselanyloctan-4-yl] acetate
PubChem CID102485999
Molecular FormulaC16H24O2Se
Molecular Weight327.33 g/mol
Exact Mass328.09
IUPAC Name[(4S,5R)-5-phenylselanyloctan-4-yl] acetate
SMILESCCC[C@H](OC(C)=O)[C@@H](CCC)[Se]c1ccccc1
InChIInChI=1S/C16H24O2Se/c1-4-9-15(18-13(3)17)16(10-5-2)19-14-11-7-6-8-12-14/h6-8,11-12,15-16H,4-5,9-10H2,1-3H3/t15-,16+/m0/s1
InChIKeySZJUWMPWSOZICR-JKSUJKDBSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate
CID 10667873
[(1S)-1-phenylpentyl] acetate
CID 12651064
(4S)-4-acetyloxyheptanoic acid
CID 166058872
prop-2-enyl 2-phenylselanylhexanoate
CID 101060195
5-hydroxy-6-phenylselanylhexacosanoic acid
CID 88711579
10-chloro-9-phenylselanyloctadecanoic acid
CID 102427331
(313C)heptan-4-yl acetate
CID 117065532
[(2R,3R)-2-azido-1-phenylmethoxyhexan-3-yl] acetate
CID 10108329
(4R)-4-phenylselanylpentanoic acid
CID 101249625
1-phenylhex-1-yn-3-yl acetate
CID 3718718
octan-2-yl 2-phenylselanylpropanoate
CID 615469
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-phenylselanyloctan-4-yl] acetate?
The IUPAC name of [(4S,5R)-5-phenylselanyloctan-4-yl] acetate (CID 102485999) is [(4S,5R)-5-phenylselanyloctan-4-yl] acetate.
What is the SMILES notation for [(4S,5R)-5-phenylselanyloctan-4-yl] acetate?
The canonical SMILES for [(4S,5R)-5-phenylselanyloctan-4-yl] acetate is CCC[C@H](OC(C)=O)[C@@H](CCC)[Se]c1ccccc1.
What is the InChIKey of [(4S,5R)-5-phenylselanyloctan-4-yl] acetate?
The InChIKey is SZJUWMPWSOZICR-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H24O2Se/c1-4-9-15(18-13(3)17)16(10-5-2)19-14-11-7-6-8-12-14/h6-8,11-12,15-16H,4-5,9-10H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(4S,5R)-5-phenylselanyloctan-4-yl] acetate?
[(4S,5R)-5-phenylselanyloctan-4-yl] acetate has a molecular weight of 327.33 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-phenylselanyloctan-4-yl] acetate is sourced from PubChem (CID 102485999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).