propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate

C38H62F2O6Se — CID 59958213

IUPACpropan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate
SMILESCCCCCCC(F)(F)C(O)CC[C@H]1C(OC2CCCCO2)CC(O)C1CCCCCCCC([Se]c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C38H62F2O6Se/c1-4-5-6-16-25-38(39,40)35(42)24-23-31-30(32(41)27-33(31)46-36-22-15-17-26-44-36)20-13-8-7-9-14-21-34(37(43)45-28(2)3)47-29-18-11-10-12-19-29/h10-12,18-19,28,30-36,41-42H,4-9,13-17,20-27H2,1-3H3/t30?,31-,32?,33?,34?,35?,36?/m1/s1
InChIKeyUHXFOIHBZRSHMA-HJLPUEJMSA-N
MW731.86 g/mol
LogP8.14
Rot. Bonds23

About propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate

propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate (PubChem CID 59958213) has the molecular formula C38H62F2O6Se and a molecular weight of 731.86 g/mol. Its IUPAC name is propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate
PubChem CID59958213
Molecular FormulaC38H62F2O6Se
Molecular Weight731.86 g/mol
Exact Mass732.37
IUPAC Namepropan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate
SMILESCCCCCCC(F)(F)C(O)CC[C@H]1C(OC2CCCCO2)CC(O)C1CCCCCCCC([Se]c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C38H62F2O6Se/c1-4-5-6-16-25-38(39,40)35(42)24-23-31-30(32(41)27-33(31)46-36-22-15-17-26-44-36)20-13-8-7-9-14-21-34(37(43)45-28(2)3)47-29-18-11-10-12-19-29/h10-12,18-19,28,30-36,41-42H,4-9,13-17,20-27H2,1-3H3/t30?,31-,32?,33?,34?,35?,36?/m1/s1
InChIKeyUHXFOIHBZRSHMA-HJLPUEJMSA-N
XLogP8.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate?
The IUPAC name of propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate (CID 59958213) is propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate.
What is the SMILES notation for propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate?
The canonical SMILES for propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate is CCCCCCC(F)(F)C(O)CC[C@H]1C(OC2CCCCO2)CC(O)C1CCCCCCCC([Se]c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate?
The InChIKey is UHXFOIHBZRSHMA-HJLPUEJMSA-N. The full InChI is InChI=1S/C38H62F2O6Se/c1-4-5-6-16-25-38(39,40)35(42)24-23-31-30(32(41)27-33(31)46-36-22-15-17-26-44-36)20-13-8-7-9-14-21-34(37(43)45-28(2)3)47-29-18-11-10-12-19-29/h10-12,18-19,28,30-36,41-42H,4-9,13-17,20-27H2,1-3H3/t30?,31-,32?,33?,34?,35?,36?/m1/s1.
What are the key properties of propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate?
propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate has a molecular weight of 731.86 g/mol, XLogP of 8.14, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(2R)-2-(4,4-difluoro-3-hydroxydecyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylnonanoate is sourced from PubChem (CID 59958213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).