(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol

C17H29NO11 — CID 129103507

IUPAC(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol
SMILESO=[N+]([O-])[C@@H]1[C@@H](O[C@H]2COC[C@@H](O[C@@H]3C[C@H](O)C[C@H](CO)O3)C2)O[C@@H](CO)C[C@H]1O
InChIInChI=1S/C17H29NO11/c19-5-10-1-9(21)2-15(26-10)27-12-3-13(8-25-7-12)29-17-16(18(23)24)14(22)4-11(6-20)28-17/h9-17,19-22H,1-8H2/t9-,10-,11-,12+,13-,14-,15-,16+,17-/m1/s1
InChIKeyRHVVRBDUIRHCSS-USOZKGEMSA-N
MW423.42 g/mol
LogP-1.85
Rot. Bonds7

About (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol

(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol (PubChem CID 129103507) has the molecular formula C17H29NO11 and a molecular weight of 423.42 g/mol. Its IUPAC name is (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol
PubChem CID129103507
Molecular FormulaC17H29NO11
Molecular Weight423.42 g/mol
Exact Mass423.17
IUPAC Name(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol
SMILESO=[N+]([O-])[C@@H]1[C@@H](O[C@H]2COC[C@@H](O[C@@H]3C[C@H](O)C[C@H](CO)O3)C2)O[C@@H](CO)C[C@H]1O
InChIInChI=1S/C17H29NO11/c19-5-10-1-9(21)2-15(26-10)27-12-3-13(8-25-7-12)29-17-16(18(23)24)14(22)4-11(6-20)28-17/h9-17,19-22H,1-8H2/t9-,10-,11-,12+,13-,14-,15-,16+,17-/m1/s1
InChIKeyRHVVRBDUIRHCSS-USOZKGEMSA-N
XLogP-1.85
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol?
The IUPAC name of (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol (CID 129103507) is (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol.
What is the SMILES notation for (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol?
The canonical SMILES for (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol is O=[N+]([O-])[C@@H]1[C@@H](O[C@H]2COC[C@@H](O[C@@H]3C[C@H](O)C[C@H](CO)O3)C2)O[C@@H](CO)C[C@H]1O.
What is the InChIKey of (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol?
The InChIKey is RHVVRBDUIRHCSS-USOZKGEMSA-N. The full InChI is InChI=1S/C17H29NO11/c19-5-10-1-9(21)2-15(26-10)27-12-3-13(8-25-7-12)29-17-16(18(23)24)14(22)4-11(6-20)28-17/h9-17,19-22H,1-8H2/t9-,10-,11-,12+,13-,14-,15-,16+,17-/m1/s1.
What are the key properties of (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol?
(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol has a molecular weight of 423.42 g/mol, XLogP of -1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol is sourced from PubChem (CID 129103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).