(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol

C22H24N2O6 — CID 10001697

IUPAC(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol
SMILESC=CC(CC[C@H](C=C)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O6/c1-3-15(21(25)17-7-11-19(12-8-17)23(27)28)5-6-16(4-2)22(26)18-9-13-20(14-10-18)24(29)30/h3-4,7-16,21-22,25-26H,1-2,5-6H2/t15-,16?,21-,22+/m0/s1
InChIKeyNUWYKPXELXZQMZ-ZEBIKNNBSA-N
MW412.44 g/mol
LogP4.65
Rot. Bonds11

About (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol

(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol (PubChem CID 10001697) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol
PubChem CID10001697
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol
SMILESC=CC(CC[C@H](C=C)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O6/c1-3-15(21(25)17-7-11-19(12-8-17)23(27)28)5-6-16(4-2)22(26)18-9-13-20(14-10-18)24(29)30/h3-4,7-16,21-22,25-26H,1-2,5-6H2/t15-,16?,21-,22+/m0/s1
InChIKeyNUWYKPXELXZQMZ-ZEBIKNNBSA-N
XLogP4.65
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
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CID 10241992

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol?
The IUPAC name of (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol (CID 10001697) is (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol.
What is the SMILES notation for (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol?
The canonical SMILES for (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol is C=CC(CC[C@H](C=C)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol?
The InChIKey is NUWYKPXELXZQMZ-ZEBIKNNBSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-15(21(25)17-7-11-19(12-8-17)23(27)28)5-6-16(4-2)22(26)18-9-13-20(14-10-18)24(29)30/h3-4,7-16,21-22,25-26H,1-2,5-6H2/t15-,16?,21-,22+/m0/s1.
What are the key properties of (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol?
(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol has a molecular weight of 412.44 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol is sourced from PubChem (CID 10001697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).