(1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C12H12Cl2O — CID 11207256

IUPAC(1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESClC[C@@H]1[C@H](CCl)[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C12H12Cl2O/c13-5-9-10(6-14)12-8-4-2-1-3-7(8)11(9)15-12/h1-4,9-12H,5-6H2/t9-,10+,11+,12-
InChIKeyQGYZQGBTCPAAPP-IWDIQUIJSA-N
MW243.13 g/mol
LogP3.52
Rot. Bonds2

About (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 11207256) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID11207256
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name(1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESClC[C@@H]1[C@H](CCl)[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C12H12Cl2O/c13-5-9-10(6-14)12-8-4-2-1-3-7(8)11(9)15-12/h1-4,9-12H,5-6H2/t9-,10+,11+,12-
InChIKeyQGYZQGBTCPAAPP-IWDIQUIJSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 11207256) is (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is ClC[C@@H]1[C@H](CCl)[C@@H]2O[C@H]1c1ccccc12.
What is the InChIKey of (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is QGYZQGBTCPAAPP-IWDIQUIJSA-N. The full InChI is InChI=1S/C12H12Cl2O/c13-5-9-10(6-14)12-8-4-2-1-3-7(8)11(9)15-12/h1-4,9-12H,5-6H2/t9-,10+,11+,12-.
What are the key properties of (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 243.13 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,10R)-9,10-bis(chloromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 11207256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).