(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

C11H8Cl2O — CID 124923761

IUPAC(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESClC1(Cl)[C@@H]2[C@H]1[C@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C11H8Cl2O/c12-11(13)7-8(11)10-6-4-2-1-3-5(6)9(7)14-10/h1-4,7-10H/t7-,8+,9-,10-/m0/s1
InChIKeyMCKIEIUOJSYDPH-JXUBOQSCSA-N
MW227.09 g/mol
LogP3.23
Rot. Bonds

About (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (PubChem CID 124923761) has the molecular formula C11H8Cl2O and a molecular weight of 227.09 g/mol. Its IUPAC name is (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
PubChem CID124923761
Molecular FormulaC11H8Cl2O
Molecular Weight227.09 g/mol
Exact Mass226.00
IUPAC Name(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESClC1(Cl)[C@@H]2[C@H]1[C@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C11H8Cl2O/c12-11(13)7-8(11)10-6-4-2-1-3-5(6)9(7)14-10/h1-4,7-10H/t7-,8+,9-,10-/m0/s1
InChIKeyMCKIEIUOJSYDPH-JXUBOQSCSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 53.23
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,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The IUPAC name of (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (CID 124923761) is (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The canonical SMILES for (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is ClC1(Cl)[C@@H]2[C@H]1[C@H]1O[C@H]2c2ccccc21.
What is the InChIKey of (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The InChIKey is MCKIEIUOJSYDPH-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H8Cl2O/c12-11(13)7-8(11)10-6-4-2-1-3-5(6)9(7)14-10/h1-4,7-10H/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene has a molecular weight of 227.09 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is sourced from PubChem (CID 124923761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).