(3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one

C6H11NO5 — CID 59039789

IUPAC(3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one
SMILESCC(=O)[C@H](O)[C@H](O)/C(CO)=N\O
InChIInChI=1S/C6H11NO5/c1-3(9)5(10)6(11)4(2-8)7-12/h5-6,8,10-12H,2H2,1H3/b7-4-/t5-,6+/m0/s1
InChIKeyIXGFGQOBSIBOKG-CFDJTYOJSA-N
MW177.16 g/mol
LogP-1.88
Rot. Bonds4

About (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one

(3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one (PubChem CID 59039789) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one.

Molecular Properties

Compound Name(3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one
PubChem CID59039789
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one
SMILESCC(=O)[C@H](O)[C@H](O)/C(CO)=N\O
InChIInChI=1S/C6H11NO5/c1-3(9)5(10)6(11)4(2-8)7-12/h5-6,8,10-12H,2H2,1H3/b7-4-/t5-,6+/m0/s1
InChIKeyIXGFGQOBSIBOKG-CFDJTYOJSA-N
XLogP-1.88
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
1,1-dihydroxypropan-2-one;bis(2-hydroxyacetic acid)
CID 160783173
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
CID 126670723
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3-chloro-1-hydroxypentane-2,4-dione
CID 167631445
1-hydroxy-3-iodopentane-2,4-dione
CID 88899406
4,6-dihydroxyhexane-2,3,5-trione
CID 139577462
(3R,4S)-4-amino-3-hydroxyhexan-2-one
CID 138626459

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one?
The IUPAC name of (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one (CID 59039789) is (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one.
What is the SMILES notation for (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one?
The canonical SMILES for (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one is CC(=O)[C@H](O)[C@H](O)/C(CO)=N\O.
What is the InChIKey of (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one?
The InChIKey is IXGFGQOBSIBOKG-CFDJTYOJSA-N. The full InChI is InChI=1S/C6H11NO5/c1-3(9)5(10)6(11)4(2-8)7-12/h5-6,8,10-12H,2H2,1H3/b7-4-/t5-,6+/m0/s1.
What are the key properties of (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one?
(3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one has a molecular weight of 177.16 g/mol, XLogP of -1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5Z)-3,4,6-trihydroxy-5-hydroxyiminohexan-2-one is sourced from PubChem (CID 59039789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).