methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate

C25H38O6Se — CID 22801290

IUPACmethyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate
SMILESCOC(=O)C(CCCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1O)[Se]c1ccccc1
InChIInChI=1S/C25H38O6Se/c1-29-25(28)23(32-18-10-4-2-5-11-18)13-7-3-6-12-19-20(17-26)22(16-21(19)27)31-24-14-8-9-15-30-24/h2,4-5,10-11,19-24,26-27H,3,6-9,12-17H2,1H3/t19-,20-,21+,22-,23?,24?/m1/s1
InChIKeyTUONPGMZWUNWAD-SSPPUDCKSA-N
MW513.53 g/mol
LogP2.83
Rot. Bonds12

About methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate

methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate (PubChem CID 22801290) has the molecular formula C25H38O6Se and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate
PubChem CID22801290
Molecular FormulaC25H38O6Se
Molecular Weight513.53 g/mol
Exact Mass514.18
IUPAC Namemethyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate
SMILESCOC(=O)C(CCCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1O)[Se]c1ccccc1
InChIInChI=1S/C25H38O6Se/c1-29-25(28)23(32-18-10-4-2-5-11-18)13-7-3-6-12-19-20(17-26)22(16-21(19)27)31-24-14-8-9-15-30-24/h2,4-5,10-11,19-24,26-27H,3,6-9,12-17H2,1H3/t19-,20-,21+,22-,23?,24?/m1/s1
InChIKeyTUONPGMZWUNWAD-SSPPUDCKSA-N
XLogP2.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 52.83
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 methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate (CID 22801290) is methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate is COC(=O)C(CCCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1O)[Se]c1ccccc1.
What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate?
The InChIKey is TUONPGMZWUNWAD-SSPPUDCKSA-N. The full InChI is InChI=1S/C25H38O6Se/c1-29-25(28)23(32-18-10-4-2-5-11-18)13-7-3-6-12-19-20(17-26)22(16-21(19)27)31-24-14-8-9-15-30-24/h2,4-5,10-11,19-24,26-27H,3,6-9,12-17H2,1H3/t19-,20-,21+,22-,23?,24?/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate?
methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate has a molecular weight of 513.53 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate is sourced from PubChem (CID 22801290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).