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

C10H8Cl4O3 — CID 10567529

IUPAC(1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C3CO3)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C10H8Cl4O3/c1-7-2-3-8(17-7,5-4-16-5)10(13,14)6(15)9(7,11)12/h2-3,5H,4H2,1H3/t5?,7-,8-/m1/s1
InChIKeyUBUOIFQQGSDVAR-UTGCGDCFSA-N
MW317.98 g/mol
LogP2.40
Rot. Bonds1

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

(1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10567529) has the molecular formula C10H8Cl4O3 and a molecular weight of 317.98 g/mol. Its IUPAC name is (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10567529
Molecular FormulaC10H8Cl4O3
Molecular Weight317.98 g/mol
Exact Mass315.92
IUPAC Name(1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C3CO3)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C10H8Cl4O3/c1-7-2-3-8(17-7,5-4-16-5)10(13,14)6(15)9(7,11)12/h2-3,5H,4H2,1H3/t5?,7-,8-/m1/s1
InChIKeyUBUOIFQQGSDVAR-UTGCGDCFSA-N
XLogP2.40
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.98
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10567529) is (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@]12C=C[C@](C3CO3)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UBUOIFQQGSDVAR-UTGCGDCFSA-N. The full InChI is InChI=1S/C10H8Cl4O3/c1-7-2-3-8(17-7,5-4-16-5)10(13,14)6(15)9(7,11)12/h2-3,5H,4H2,1H3/t5?,7-,8-/m1/s1.
What are the key properties of (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 317.98 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2,2,4,4-tetrachloro-1-methyl-5-(oxiran-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10567529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).