(2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane

C20H22N2O10 — CID 40778145

IUPAC(2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane
SMILESO=[N+]([O-])c1ccccc1OCCO[C@H]1OCCO[C@@H]1OCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O10/c23-21(24)15-5-1-3-7-17(15)27-9-11-29-19-20(32-14-13-31-19)30-12-10-28-18-8-4-2-6-16(18)22(25)26/h1-8,19-20H,9-14H2/t19-,20-/m0/s1
InChIKeyVRGLTKHPXYPDRK-PMACEKPBSA-N
MW450.40 g/mol
LogP2.69
Rot. Bonds12

About (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane

(2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane (PubChem CID 40778145) has the molecular formula C20H22N2O10 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane
PubChem CID40778145
Molecular FormulaC20H22N2O10
Molecular Weight450.40 g/mol
Exact Mass450.13
IUPAC Name(2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane
SMILESO=[N+]([O-])c1ccccc1OCCO[C@H]1OCCO[C@@H]1OCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O10/c23-21(24)15-5-1-3-7-17(15)27-9-11-29-19-20(32-14-13-31-19)30-12-10-28-18-8-4-2-6-16(18)22(25)26/h1-8,19-20H,9-14H2/t19-,20-/m0/s1
InChIKeyVRGLTKHPXYPDRK-PMACEKPBSA-N
XLogP2.69
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane?
The IUPAC name of (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane (CID 40778145) is (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane.
What is the SMILES notation for (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane?
The canonical SMILES for (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane is O=[N+]([O-])c1ccccc1OCCO[C@H]1OCCO[C@@H]1OCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane?
The InChIKey is VRGLTKHPXYPDRK-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22N2O10/c23-21(24)15-5-1-3-7-17(15)27-9-11-29-19-20(32-14-13-31-19)30-12-10-28-18-8-4-2-6-16(18)22(25)26/h1-8,19-20H,9-14H2/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane?
(2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane has a molecular weight of 450.40 g/mol, XLogP of 2.69, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[2-(2-nitrophenoxy)ethoxy]-1,4-dioxane is sourced from PubChem (CID 40778145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).