(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C17H21ClO4 — CID 10734811

IUPAC(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESCO[C@@H]1O[C@@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@]31OO2
InChIInChI=1S/C17H21ClO4/c1-19-15-16-10-3-2-4-12(16)9-11-17(20-15,22-21-16)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16+,17+/m1/s1
InChIKeyJRWHJAAOWRGCQA-VZEFYGNVSA-N
MW324.80 g/mol
LogP4.17
Rot. Bonds2

About (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10734811) has the molecular formula C17H21ClO4 and a molecular weight of 324.80 g/mol. Its IUPAC name is (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10734811
Molecular FormulaC17H21ClO4
Molecular Weight324.80 g/mol
Exact Mass324.11
IUPAC Name(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESCO[C@@H]1O[C@@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@]31OO2
InChIInChI=1S/C17H21ClO4/c1-19-15-16-10-3-2-4-12(16)9-11-17(20-15,22-21-16)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16+,17+/m1/s1
InChIKeyJRWHJAAOWRGCQA-VZEFYGNVSA-N
XLogP4.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10734811) is (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is CO[C@@H]1O[C@@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@]31OO2.
What is the InChIKey of (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is JRWHJAAOWRGCQA-VZEFYGNVSA-N. The full InChI is InChI=1S/C17H21ClO4/c1-19-15-16-10-3-2-4-12(16)9-11-17(20-15,22-21-16)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16+,17+/m1/s1.
What are the key properties of (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 324.80 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10734811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).