[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate

C22H37NO12S — CID 51349599

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1
InChIKeyGBYHMYCPXLFBCT-ZNJPAIRDSA-N
MW539.60 g/mol
LogP1.41
Rot. Bonds15

About [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate

[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate (PubChem CID 51349599) has the molecular formula C22H37NO12S and a molecular weight of 539.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate
PubChem CID51349599
Molecular FormulaC22H37NO12S
Molecular Weight539.60 g/mol
Exact Mass539.20
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1
InChIKeyGBYHMYCPXLFBCT-ZNJPAIRDSA-N
XLogP1.41
TPSA183.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628887
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
CID 90111027
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
CID 156904533
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate (CID 51349599) is [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate is CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate?
The InChIKey is GBYHMYCPXLFBCT-ZNJPAIRDSA-N. The full InChI is InChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate?
[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate has a molecular weight of 539.60 g/mol, XLogP of 1.41, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate is sourced from PubChem (CID 51349599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).