(1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one

C7H6Cl2O2 — CID 641120

IUPAC(1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@@H](Cl)[C@H]2C=C[C@H](O2)[C@H]1Cl
InChIInChI=1S/C7H6Cl2O2/c8-5-3-1-2-4(11-3)6(9)7(5)10/h1-6H/t3-,4+,5+,6-
InChIKeyWTVPZDGBOGCTJF-GUCUJZIJSA-N
MW193.03 g/mol
LogP1.11
Rot. Bonds

About (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 641120) has the molecular formula C7H6Cl2O2 and a molecular weight of 193.03 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID641120
Molecular FormulaC7H6Cl2O2
Molecular Weight193.03 g/mol
Exact Mass191.97
IUPAC Name(1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@@H](Cl)[C@H]2C=C[C@H](O2)[C@H]1Cl
InChIInChI=1S/C7H6Cl2O2/c8-5-3-1-2-4(11-3)6(9)7(5)10/h1-6H/t3-,4+,5+,6-
InChIKeyWTVPZDGBOGCTJF-GUCUJZIJSA-N
XLogP1.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 641120) is (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1[C@@H](Cl)[C@H]2C=C[C@H](O2)[C@H]1Cl.
What is the InChIKey of (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is WTVPZDGBOGCTJF-GUCUJZIJSA-N. The full InChI is InChI=1S/C7H6Cl2O2/c8-5-3-1-2-4(11-3)6(9)7(5)10/h1-6H/t3-,4+,5+,6-.
What are the key properties of (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 193.03 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 641120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).