1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione

C8H15NO7 — CID 174506836

IUPAC1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
SMILESNCC(=O)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H15NO7/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h4,6-8,10,12,14-16H,1-2,9H2
InChIKeyKURKJCPMFRCBEN-UHFFFAOYSA-N
MW237.21 g/mol
LogP-4.48
Rot. Bonds7

About 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione

1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione (PubChem CID 174506836) has the molecular formula C8H15NO7 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione.

Molecular Properties

Compound Name1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
PubChem CID174506836
Molecular FormulaC8H15NO7
Molecular Weight237.21 g/mol
Exact Mass237.08
IUPAC Name1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
SMILESNCC(=O)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H15NO7/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h4,6-8,10,12,14-16H,1-2,9H2
InChIKeyKURKJCPMFRCBEN-UHFFFAOYSA-N
XLogP-4.48
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.21
LogP ≤ 5-4.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
magnesium;2-aminoacetate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 143308696
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87894515
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 141458854
(4R,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 156695097
(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
CID 21336140
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)
CID 21119759
CID 23618074
CID 23618074
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
The IUPAC name of 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione (CID 174506836) is 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione.
What is the SMILES notation for 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
The canonical SMILES for 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione is NCC(=O)C(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
The InChIKey is KURKJCPMFRCBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO7/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h4,6-8,10,12,14-16H,1-2,9H2.
What are the key properties of 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione has a molecular weight of 237.21 g/mol, XLogP of -4.48, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione is sourced from PubChem (CID 174506836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).