(1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one

C7H8Cl2O2 — CID 6932162

IUPAC(1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@@H]2OCCC[C@@H]2C1(Cl)Cl
InChIInChI=1S/C7H8Cl2O2/c8-7(9)4-2-1-3-11-5(4)6(7)10/h4-5H,1-3H2/t4-,5+/m0/s1
InChIKeyDFTZRAHFJDVLTI-CRCLSJGQSA-N
MW195.04 g/mol
LogP1.54
Rot. Bonds

About (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one

(1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one (PubChem CID 6932162) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one
PubChem CID6932162
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name(1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@@H]2OCCC[C@@H]2C1(Cl)Cl
InChIInChI=1S/C7H8Cl2O2/c8-7(9)4-2-1-3-11-5(4)6(7)10/h4-5H,1-3H2/t4-,5+/m0/s1
InChIKeyDFTZRAHFJDVLTI-CRCLSJGQSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one (CID 6932162) is (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one is O=C1[C@@H]2OCCC[C@@H]2C1(Cl)Cl.
What is the InChIKey of (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one?
The InChIKey is DFTZRAHFJDVLTI-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H8Cl2O2/c8-7(9)4-2-1-3-11-5(4)6(7)10/h4-5H,1-3H2/t4-,5+/m0/s1.
What are the key properties of (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one?
(1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one has a molecular weight of 195.04 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 6932162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).