N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid

C20H35NO12S — CID 11670744

IUPACN,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCN(CC)CC
InChIInChI=1S/C14H20O12S.C6H15N/c1-6(15)22-5-10-11(23-7(2)16)12(24-8(3)17)13(25-9(4)18)14(26-10)27(19,20)21;1-4-7(5-2)6-3/h10-14H,5H2,1-4H3,(H,19,20,21);4-6H2,1-3H3/t10-,11-,12+,13-,14+;/m1./s1
InChIKeyOQGAKBSICAOVEE-SXQUUHMTSA-N
MW513.56 g/mol
LogP0.31
Rot. Bonds9

About N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid

N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid (PubChem CID 11670744) has the molecular formula C20H35NO12S and a molecular weight of 513.56 g/mol. Its IUPAC name is N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid
PubChem CID11670744
Molecular FormulaC20H35NO12S
Molecular Weight513.56 g/mol
Exact Mass513.19
IUPAC NameN,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCN(CC)CC
InChIInChI=1S/C14H20O12S.C6H15N/c1-6(15)22-5-10-11(23-7(2)16)12(24-8(3)17)13(25-9(4)18)14(26-10)27(19,20)21;1-4-7(5-2)6-3/h10-14H,5H2,1-4H3,(H,19,20,21);4-6H2,1-3H3/t10-,11-,12+,13-,14+;/m1./s1
InChIKeyOQGAKBSICAOVEE-SXQUUHMTSA-N
XLogP0.31
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 155091222
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
CID 10993101
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid (CID 11670744) is N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid?
The InChIKey is OQGAKBSICAOVEE-SXQUUHMTSA-N. The full InChI is InChI=1S/C14H20O12S.C6H15N/c1-6(15)22-5-10-11(23-7(2)16)12(24-8(3)17)13(25-9(4)18)14(26-10)27(19,20)21;1-4-7(5-2)6-3/h10-14H,5H2,1-4H3,(H,19,20,21);4-6H2,1-3H3/t10-,11-,12+,13-,14+;/m1./s1.
What are the key properties of N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid?
N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid has a molecular weight of 513.56 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-sulfonic acid is sourced from PubChem (CID 11670744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).