[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate

C26H45NO11S — CID 141112651

IUPAC[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@@H](OC(=O)C[2H])[C@@H]1OC(S(=O)(=O)N(CCCCCC)CCCCCC)[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C26H45NO11S/c1-7-9-11-13-15-27(16-14-12-10-8-2)39(32,33)26-25(37-21(6)31)24(36-20(5)30)23(38-26)22(35-19(4)29)17-34-18(3)28/h22-26H,7-17H2,1-6H3/t22-,23+,24+,25-,26?/m1/s1/i3D,4D,5D,6D
InChIKeyFYWBKLHMVPHJJF-ZXJXHDHVSA-N
MW583.73 g/mol
LogP2.86
Rot. Bonds22

About [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate

[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate (PubChem CID 141112651) has the molecular formula C26H45NO11S and a molecular weight of 583.73 g/mol. Its IUPAC name is [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate
PubChem CID141112651
Molecular FormulaC26H45NO11S
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Name[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@@H](OC(=O)C[2H])[C@@H]1OC(S(=O)(=O)N(CCCCCC)CCCCCC)[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C26H45NO11S/c1-7-9-11-13-15-27(16-14-12-10-8-2)39(32,33)26-25(37-21(6)31)24(36-20(5)30)23(38-26)22(35-19(4)29)17-34-18(3)28/h22-26H,7-17H2,1-6H3/t22-,23+,24+,25-,26?/m1/s1/i3D,4D,5D,6D
InChIKeyFYWBKLHMVPHJJF-ZXJXHDHVSA-N
XLogP2.86
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate?
The IUPAC name of [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate (CID 141112651) is [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate.
What is the SMILES notation for [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate?
The canonical SMILES for [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate is [2H]CC(=O)OC[C@@H](OC(=O)C[2H])[C@@H]1OC(S(=O)(=O)N(CCCCCC)CCCCCC)[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate?
The InChIKey is FYWBKLHMVPHJJF-ZXJXHDHVSA-N. The full InChI is InChI=1S/C26H45NO11S/c1-7-9-11-13-15-27(16-14-12-10-8-2)39(32,33)26-25(37-21(6)31)24(36-20(5)30)23(38-26)22(35-19(4)29)17-34-18(3)28/h22-26H,7-17H2,1-6H3/t22-,23+,24+,25-,26?/m1/s1/i3D,4D,5D,6D.
What are the key properties of [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate?
[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate has a molecular weight of 583.73 g/mol, XLogP of 2.86, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate is sourced from PubChem (CID 141112651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).