methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate

C15H20O3Se — CID 134856032

IUPACmethyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate
SMILESCCC/C=C/[C@H](O)[C@@H]([Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O3Se/c1-3-4-6-11-13(16)14(15(17)18-2)19-12-9-7-5-8-10-12/h5-11,13-14,16H,3-4H2,1-2H3/b11-6+/t13-,14+/m0/s1
InChIKeyFPLWRRXQMJDPIS-QWAJQTJBSA-N
MW327.28 g/mol
LogP1.69
Rot. Bonds7

About methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate

methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate (PubChem CID 134856032) has the molecular formula C15H20O3Se and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate
PubChem CID134856032
Molecular FormulaC15H20O3Se
Molecular Weight327.28 g/mol
Exact Mass328.06
IUPAC Namemethyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate
SMILESCCC/C=C/[C@H](O)[C@@H]([Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O3Se/c1-3-4-6-11-13(16)14(15(17)18-2)19-12-9-7-5-8-10-12/h5-11,13-14,16H,3-4H2,1-2H3/b11-6+/t13-,14+/m0/s1
InChIKeyFPLWRRXQMJDPIS-QWAJQTJBSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate?
The IUPAC name of methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate (CID 134856032) is methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate.
What is the SMILES notation for methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate?
The canonical SMILES for methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate is CCC/C=C/[C@H](O)[C@@H]([Se]c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate?
The InChIKey is FPLWRRXQMJDPIS-QWAJQTJBSA-N. The full InChI is InChI=1S/C15H20O3Se/c1-3-4-6-11-13(16)14(15(17)18-2)19-12-9-7-5-8-10-12/h5-11,13-14,16H,3-4H2,1-2H3/b11-6+/t13-,14+/m0/s1.
What are the key properties of methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate?
methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate has a molecular weight of 327.28 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate is sourced from PubChem (CID 134856032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).