1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione

C13H23NO11 — CID 123484235

IUPAC1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione
SMILESCC(O)C(=O)C(NO)C(OC1OC(CO)C(O)C(O)C1O)C(=O)CO
InChIInChI=1S/C13H23NO11/c1-4(17)8(19)7(14-23)12(5(18)2-15)25-13-11(22)10(21)9(20)6(3-16)24-13/h4,6-7,9-17,20-23H,2-3H2,1H3
InChIKeyZKGODHLAWJNYDX-UHFFFAOYSA-N
MW369.32 g/mol
LogP-4.97
Rot. Bonds9

About 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione

1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione (PubChem CID 123484235) has the molecular formula C13H23NO11 and a molecular weight of 369.32 g/mol. Its IUPAC name is 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione.

Molecular Properties

Compound Name1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione
PubChem CID123484235
Molecular FormulaC13H23NO11
Molecular Weight369.32 g/mol
Exact Mass369.13
IUPAC Name1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione
SMILESCC(O)C(=O)C(NO)C(OC1OC(CO)C(O)C(O)C1O)C(=O)CO
InChIInChI=1S/C13H23NO11/c1-4(17)8(19)7(14-23)12(5(18)2-15)25-13-11(22)10(21)9(20)6(3-16)24-13/h4,6-7,9-17,20-23H,2-3H2,1H3
InChIKeyZKGODHLAWJNYDX-UHFFFAOYSA-N
XLogP-4.97
TPSA206.24 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500369.32
LogP ≤ 5-4.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one
CID 123778078
(2S,4R,5R)-1,2,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
CID 56615082
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
(3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 3037557
2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123185518
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione?
The IUPAC name of 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione (CID 123484235) is 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione.
What is the SMILES notation for 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione?
The canonical SMILES for 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione is CC(O)C(=O)C(NO)C(OC1OC(CO)C(O)C(O)C1O)C(=O)CO.
What is the InChIKey of 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione?
The InChIKey is ZKGODHLAWJNYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO11/c1-4(17)8(19)7(14-23)12(5(18)2-15)25-13-11(22)10(21)9(20)6(3-16)24-13/h4,6-7,9-17,20-23H,2-3H2,1H3.
What are the key properties of 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione?
1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione has a molecular weight of 369.32 g/mol, XLogP of -4.97, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione is sourced from PubChem (CID 123484235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).