Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate

C37H40O7SSe — CID 10876261

IUPACSe-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate
SMILESCOc1ccc(COCCC[C@H](OCc2ccccc2)[C@H](CCC(=O)[Se]c2ccccc2)O/C=C\S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H40O7SSe/c1-41-32-21-19-31(20-22-32)28-42-25-11-18-35(44-29-30-12-5-2-6-13-30)36(23-24-37(38)46-34-16-9-4-10-17-34)43-26-27-45(39,40)33-14-7-3-8-15-33/h2-10,12-17,19-22,26-27,35-36H,11,18,23-25,28-29H2,1H3/b27-26-/t35-,36-/m0/s1
InChIKeyQXIHYOXFARJPJZ-KWNHOTCJSA-N
MW707.75 g/mol
LogP6.24
Rot. Bonds20

About Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate

Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate (PubChem CID 10876261) has the molecular formula C37H40O7SSe and a molecular weight of 707.75 g/mol. Its IUPAC name is Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate.

Molecular Properties

Compound NameSe-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate
PubChem CID10876261
Molecular FormulaC37H40O7SSe
Molecular Weight707.75 g/mol
Exact Mass708.17
IUPAC NameSe-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate
SMILESCOc1ccc(COCCC[C@H](OCc2ccccc2)[C@H](CCC(=O)[Se]c2ccccc2)O/C=C\S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H40O7SSe/c1-41-32-21-19-31(20-22-32)28-42-25-11-18-35(44-29-30-12-5-2-6-13-30)36(23-24-37(38)46-34-16-9-4-10-17-34)43-26-27-45(39,40)33-14-7-3-8-15-33/h2-10,12-17,19-22,26-27,35-36H,11,18,23-25,28-29H2,1H3/b27-26-/t35-,36-/m0/s1
InChIKeyQXIHYOXFARJPJZ-KWNHOTCJSA-N
XLogP6.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate?
The IUPAC name of Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate (CID 10876261) is Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate.
What is the SMILES notation for Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate?
The canonical SMILES for Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate is COc1ccc(COCCC[C@H](OCc2ccccc2)[C@H](CCC(=O)[Se]c2ccccc2)O/C=C\S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate?
The InChIKey is QXIHYOXFARJPJZ-KWNHOTCJSA-N. The full InChI is InChI=1S/C37H40O7SSe/c1-41-32-21-19-31(20-22-32)28-42-25-11-18-35(44-29-30-12-5-2-6-13-30)36(23-24-37(38)46-34-16-9-4-10-17-34)43-26-27-45(39,40)33-14-7-3-8-15-33/h2-10,12-17,19-22,26-27,35-36H,11,18,23-25,28-29H2,1H3/b27-26-/t35-,36-/m0/s1.
What are the key properties of Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate?
Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate has a molecular weight of 707.75 g/mol, XLogP of 6.24, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl (4S,5S)-4-[(Z)-2-(benzenesulfonyl)ethenoxy]-8-[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoctaneselenoate is sourced from PubChem (CID 10876261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).