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

C8H8Cl2O2 — CID 11608152

IUPAC(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]1(Cl)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H8Cl2O2/c1-8(10)5-3-2-4(12-5)6(9)7(8)11/h2-6H,1H3/t4-,5+,6+,8-/m0/s1
InChIKeyFPUMNLQCBHIFQU-FJDLHZNMSA-N
MW207.06 g/mol
LogP1.50
Rot. Bonds

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

(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11608152) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11608152
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]1(Cl)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H8Cl2O2/c1-8(10)5-3-2-4(12-5)6(9)7(8)11/h2-6H,1H3/t4-,5+,6+,8-/m0/s1
InChIKeyFPUMNLQCBHIFQU-FJDLHZNMSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 51.50
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'}

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

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Related Compounds

(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958643
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130020467
1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 100930524
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89307420
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
CID 130037359

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11608152) is (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@]1(Cl)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FPUMNLQCBHIFQU-FJDLHZNMSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-8(10)5-3-2-4(12-5)6(9)7(8)11/h2-6H,1H3/t4-,5+,6+,8-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 207.06 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11608152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).