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

C10H12Cl2O2 — CID 11564912

IUPAC(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)C1(Cl)C(=O)C(Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H12Cl2O2/c1-5(2)10(12)7-4-3-6(14-7)8(11)9(10)13/h3-8H,1-2H3/t6-,7+,8?,10?/m0/s1
InChIKeyUWSMUPIYTQYSEA-AYEHOMFDSA-N
MW235.11 g/mol
LogP2.13
Rot. Bonds1

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

(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11564912) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11564912
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Name(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)C1(Cl)C(=O)C(Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H12Cl2O2/c1-5(2)10(12)7-4-3-6(14-7)8(11)9(10)13/h3-8H,1-2H3/t6-,7+,8?,10?/m0/s1
InChIKeyUWSMUPIYTQYSEA-AYEHOMFDSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.13
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 (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11564912) is (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)C1(Cl)C(=O)C(Cl)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UWSMUPIYTQYSEA-AYEHOMFDSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-5(2)10(12)7-4-3-6(14-7)8(11)9(10)13/h3-8H,1-2H3/t6-,7+,8?,10?/m0/s1.
What are the key properties of (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 235.11 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11564912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).