(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene

C6H7ClO2 — CID 10964658

IUPAC(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESCl[C@@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H7ClO2/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-6H,3H2/t4-,5+,6+/m0/s1
InChIKeyBTFPGQMVQBKZDY-KVQBGUIXSA-N
MW146.57 g/mol
LogP0.91
Rot. Bonds

About (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene

(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene (PubChem CID 10964658) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene
PubChem CID10964658
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESCl[C@@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H7ClO2/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-6H,3H2/t4-,5+,6+/m0/s1
InChIKeyBTFPGQMVQBKZDY-KVQBGUIXSA-N
XLogP0.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 50.91
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,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene (CID 10964658) is (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene is Cl[C@@H]1C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The InChIKey is BTFPGQMVQBKZDY-KVQBGUIXSA-N. The full InChI is InChI=1S/C6H7ClO2/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-6H,3H2/t4-,5+,6+/m0/s1.
What are the key properties of (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene?
(1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene has a molecular weight of 146.57 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-chloro-6,8-dioxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 10964658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).