(1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C21H21NO7 — CID 101015479

IUPAC(1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESO=[N+]([O-])C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C21H21NO7/c23-22(24)11-15-17-19(29-21(28-17)14-9-5-2-6-10-14)18-16(26-15)12-25-20(27-18)13-7-3-1-4-8-13/h1-10,15-21H,11-12H2/t15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyBCHFCSJUDWHYQP-HOLKMYPKSA-N
MW399.40 g/mol
LogP2.63
Rot. Bonds4

About (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 101015479) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID101015479
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESO=[N+]([O-])C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C21H21NO7/c23-22(24)11-15-17-19(29-21(28-17)14-9-5-2-6-10-14)18-16(26-15)12-25-20(27-18)13-7-3-1-4-8-13/h1-10,15-21H,11-12H2/t15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyBCHFCSJUDWHYQP-HOLKMYPKSA-N
XLogP2.63
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 101015479) is (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is O=[N+]([O-])C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is BCHFCSJUDWHYQP-HOLKMYPKSA-N. The full InChI is InChI=1S/C21H21NO7/c23-22(24)11-15-17-19(29-21(28-17)14-9-5-2-6-10-14)18-16(26-15)12-25-20(27-18)13-7-3-1-4-8-13/h1-10,15-21H,11-12H2/t15-,16+,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 399.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,7S,9R,12R)-7-(nitromethyl)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 101015479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).