6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid

C12H22N2O8 — CID 69245387

IUPAC6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
SMILESO=C(O)CCCCC(=O)NNC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H22N2O8/c15-5-6-9(19)10(20)11(21)12(22-6)14-13-7(16)3-1-2-4-8(17)18/h6,9-12,14-15,19-21H,1-5H2,(H,13,16)(H,17,18)
InChIKeyRZISQXDBOOVSJA-UHFFFAOYSA-N
MW322.31 g/mol
LogP-2.95
Rot. Bonds8

About 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid

6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid (PubChem CID 69245387) has the molecular formula C12H22N2O8 and a molecular weight of 322.31 g/mol. Its IUPAC name is 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
PubChem CID69245387
Molecular FormulaC12H22N2O8
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
SMILESO=C(O)CCCCC(=O)NNC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H22N2O8/c15-5-6-9(19)10(20)11(21)12(22-6)14-13-7(16)3-1-2-4-8(17)18/h6,9-12,14-15,19-21H,1-5H2,(H,13,16)(H,17,18)
InChIKeyRZISQXDBOOVSJA-UHFFFAOYSA-N
XLogP-2.95
TPSA168.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 11716276
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
2-azido-N'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetohydrazide
CID 132933564
N-[2-[2-(6-hydrazinyl-6-oxohexanoyl)hydrazinyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59798737
2-oxo-2-[2-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]acetamide
CID 7348661
5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
CID 102402240
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
6-amino-N-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 22870450
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
6-amino-N-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 172641746

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid?
The IUPAC name of 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid (CID 69245387) is 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid?
The canonical SMILES for 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid is O=C(O)CCCCC(=O)NNC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid?
The InChIKey is RZISQXDBOOVSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O8/c15-5-6-9(19)10(20)11(21)12(22-6)14-13-7(16)3-1-2-4-8(17)18/h6,9-12,14-15,19-21H,1-5H2,(H,13,16)(H,17,18).
What are the key properties of 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid?
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid has a molecular weight of 322.31 g/mol, XLogP of -2.95, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid is sourced from PubChem (CID 69245387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).