[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate

C26H45NO11S — CID 90916948

IUPAC[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate
SMILESCCCCCCN(CCCCCC)S(=O)(=O)C1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
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
InChIKeyFYWBKLHMVPHJJF-PPILAZRBSA-N
MW579.71 g/mol
LogP2.86
Rot. Bonds18

About [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate (PubChem CID 90916948) has the molecular formula C26H45NO11S and a molecular weight of 579.71 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate
PubChem CID90916948
Molecular FormulaC26H45NO11S
Molecular Weight579.71 g/mol
Exact Mass579.27
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate
SMILESCCCCCCN(CCCCCC)S(=O)(=O)C1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
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
InChIKeyFYWBKLHMVPHJJF-PPILAZRBSA-N
XLogP2.86
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
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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Related Compounds

[(2R)-2-[(2S,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(dihexylsulfamoyl)oxolan-2-yl]-2-(2-deuterioacetyl)oxyethyl] 2-deuterioacetate
CID 141112651
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 102012703
[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate (CID 90916948) is [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate is CCCCCCN(CCCCCC)S(=O)(=O)C1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate?
The InChIKey is FYWBKLHMVPHJJF-PPILAZRBSA-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.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate has a molecular weight of 579.71 g/mol, XLogP of 2.86, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 90916948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).