(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane

C18H18N2O5 — CID 99954998

IUPAC(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane
SMILESO=[N+]([O-])c1ccc(CO[C@H]2C[C@@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@H]5[C@@H]4[C@@H]3[C@@H]52)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c21-19(22)8-2-1-7(12(3-8)20(23)24)6-25-13-5-11-14-9-4-10(9)15-17(13)16(11)18(14)15/h1-3,9-11,13-18H,4-6H2/t9-,10+,11-,13+,14+,15+,16+,17-,18-/m1/s1
InChIKeyNEBJMRBTFOQIIY-FUEPQFGCSA-N
MW342.35 g/mol
LogP3.17
Rot. Bonds5

About (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane

(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane (PubChem CID 99954998) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane
PubChem CID99954998
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane
SMILESO=[N+]([O-])c1ccc(CO[C@H]2C[C@@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@H]5[C@@H]4[C@@H]3[C@@H]52)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c21-19(22)8-2-1-7(12(3-8)20(23)24)6-25-13-5-11-14-9-4-10(9)15-17(13)16(11)18(14)15/h1-3,9-11,13-18H,4-6H2/t9-,10+,11-,13+,14+,15+,16+,17-,18-/m1/s1
InChIKeyNEBJMRBTFOQIIY-FUEPQFGCSA-N
XLogP3.17
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane with MolForge

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Related Compounds

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CID 98555554
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane?
The IUPAC name of (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane (CID 99954998) is (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane.
What is the SMILES notation for (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane?
The canonical SMILES for (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane is O=[N+]([O-])c1ccc(CO[C@H]2C[C@@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@H]5[C@@H]4[C@@H]3[C@@H]52)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane?
The InChIKey is NEBJMRBTFOQIIY-FUEPQFGCSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-19(22)8-2-1-7(12(3-8)20(23)24)6-25-13-5-11-14-9-4-10(9)15-17(13)16(11)18(14)15/h1-3,9-11,13-18H,4-6H2/t9-,10+,11-,13+,14+,15+,16+,17-,18-/m1/s1.
What are the key properties of (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane?
(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane has a molecular weight of 342.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane is sourced from PubChem (CID 99954998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).