(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide

C40H82N2O14S2 — CID 158143700

IUPAC(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.CCCCCCN(CCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C22H45NO7S.C18H37NO7S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)31(28,29)22-20(27)19(26)21(30-22)18(25)17-24;1-3-5-7-9-11-19(12-10-8-6-4-2)27(24,25)18-16(23)15(22)17(26-18)14(21)13-20/h18-22,24-27H,3-17H2,1-2H3;14-18,20-23H,3-13H2,1-2H3/t18-,19-,20-,21+,22+;14-,15-,16-,17+,18+/m11/s1
InChIKeyFUGGVLPRFFVMOB-KUWJTWGUSA-N
MW879.23 g/mol
LogP2.72
Rot. Bonds32

About (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide

(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide (PubChem CID 158143700) has the molecular formula C40H82N2O14S2 and a molecular weight of 879.23 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide
PubChem CID158143700
Molecular FormulaC40H82N2O14S2
Molecular Weight879.23 g/mol
Exact Mass878.52
IUPAC Name(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.CCCCCCN(CCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C22H45NO7S.C18H37NO7S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)31(28,29)22-20(27)19(26)21(30-22)18(25)17-24;1-3-5-7-9-11-19(12-10-8-6-4-2)27(24,25)18-16(23)15(22)17(26-18)14(21)13-20/h18-22,24-27H,3-17H2,1-2H3;14-18,20-23H,3-13H2,1-2H3/t18-,19-,20-,21+,22+;14-,15-,16-,17+,18+/m11/s1
InChIKeyFUGGVLPRFFVMOB-KUWJTWGUSA-N
XLogP2.72
TPSA255.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.23
LogP ≤ 52.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide with MolForge

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Related Compounds

2-decylsulfanyl-5-(1,2-dihydroxyethyl)oxolane-3,4-diol
CID 559119
(2R,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988484
(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988485
(2R,3R,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-dodecoxyoxolane-3,4-diol
CID 11382473
sodium;(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-tetradecoxyoxolane-3,4-diol;hydride
CID 173338676
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 102407270
(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 10004100
(2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,4-diol
CID 70171890
(2R,3R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methyloxolane-3,4-diol
CID 161397245
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-(dihexylsulfamoyl)oxolan-2-yl]ethyl] acetate
CID 90916948
(3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 15560221
(3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 15560232

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide?
The IUPAC name of (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide (CID 158143700) is (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide.
What is the SMILES notation for (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide?
The canonical SMILES for (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide is CCCCCCCCN(CCCCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.CCCCCCN(CCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide?
The InChIKey is FUGGVLPRFFVMOB-KUWJTWGUSA-N. The full InChI is InChI=1S/C22H45NO7S.C18H37NO7S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)31(28,29)22-20(27)19(26)21(30-22)18(25)17-24;1-3-5-7-9-11-19(12-10-8-6-4-2)27(24,25)18-16(23)15(22)17(26-18)14(21)13-20/h18-22,24-27H,3-17H2,1-2H3;14-18,20-23H,3-13H2,1-2H3/t18-,19-,20-,21+,22+;14-,15-,16-,17+,18+/m11/s1.
What are the key properties of (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide?
(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide has a molecular weight of 879.23 g/mol, XLogP of 2.72, 32 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-N,N-dihexyl-3,4-dihydroxyoxolane-2-sulfonamide;(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-N,N-dioctyloxolane-2-sulfonamide is sourced from PubChem (CID 158143700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).