triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium

C12H20NO8+ — CID 22789786

IUPACtriacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
SMILESCC(=O)[N+](C(C)=O)(C(C)=O)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20NO8/c1-6(16)13(7(2)17,8(3)18)9(4-14)11(20)12(21)10(19)5-15/h4,9-12,15,19-21H,5H2,1-3H3/q+1/t9-,10+,11+,12+/m0/s1
InChIKeyYHOQNOFGPGXLIL-IRCOFANPSA-N
MW306.29 g/mol
LogP-2.91
Rot. Bonds6

About triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium

triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium (PubChem CID 22789786) has the molecular formula C12H20NO8+ and a molecular weight of 306.29 g/mol. Its IUPAC name is triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Nametriacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
PubChem CID22789786
Molecular FormulaC12H20NO8+
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC Nametriacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
SMILESCC(=O)[N+](C(C)=O)(C(C)=O)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20NO8/c1-6(16)13(7(2)17,8(3)18)9(4-14)11(20)12(21)10(19)5-15/h4,9-12,15,19-21H,5H2,1-3H3/q+1/t9-,10+,11+,12+/m0/s1
InChIKeyYHOQNOFGPGXLIL-IRCOFANPSA-N
XLogP-2.91
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302
(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
CID 87695330
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969

Frequently Asked Questions

What is the IUPAC name of triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
The IUPAC name of triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium (CID 22789786) is triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium.
What is the SMILES notation for triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
The canonical SMILES for triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium is CC(=O)[N+](C(C)=O)(C(C)=O)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
The InChIKey is YHOQNOFGPGXLIL-IRCOFANPSA-N. The full InChI is InChI=1S/C12H20NO8/c1-6(16)13(7(2)17,8(3)18)9(4-14)11(20)12(21)10(19)5-15/h4,9-12,15,19-21H,5H2,1-3H3/q+1/t9-,10+,11+,12+/m0/s1.
What are the key properties of triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium has a molecular weight of 306.29 g/mol, XLogP of -2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 22789786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).