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

C17H21NO7 — CID 101015475

IUPAC(1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](C[N+](=O)[O-])O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C17H21NO7/c1-17(2)24-14-11(8-18(19)20)22-12-9-21-16(10-6-4-3-5-7-10)23-13(12)15(14)25-17/h3-7,11-16H,8-9H2,1-2H3/t11-,12+,13+,14+,15-,16+/m0/s1
InChIKeyVTLPZYPIRGXXFQ-NHOPFSRNSA-N
MW351.36 g/mol
LogP1.66
Rot. Bonds3

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

(1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 101015475) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID101015475
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name(1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](C[N+](=O)[O-])O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C17H21NO7/c1-17(2)24-14-11(8-18(19)20)22-12-9-21-16(10-6-4-3-5-7-10)23-13(12)15(14)25-17/h3-7,11-16H,8-9H2,1-2H3/t11-,12+,13+,14+,15-,16+/m0/s1
InChIKeyVTLPZYPIRGXXFQ-NHOPFSRNSA-N
XLogP1.66
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.66
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,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-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,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 101015475) is (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CC1(C)O[C@@H]2[C@H](O1)[C@H](C[N+](=O)[O-])O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is VTLPZYPIRGXXFQ-NHOPFSRNSA-N. The full InChI is InChI=1S/C17H21NO7/c1-17(2)24-14-11(8-18(19)20)22-12-9-21-16(10-6-4-3-5-7-10)23-13(12)15(14)25-17/h3-7,11-16H,8-9H2,1-2H3/t11-,12+,13+,14+,15-,16+/m0/s1.
What are the key properties of (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 351.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9R,12R)-4,4-dimethyl-7-(nitromethyl)-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 101015475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).