(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H14Cl4O2 — CID 7057473

IUPAC(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C(C)CC[C@@]12O[C@@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C13H14Cl4O2/c1-7(2)4-5-11-8(3)6-9(19-11)12(14,15)10(18)13(11,16)17/h6,9H,1,4-5H2,2-3H3/t9-,11+/m0/s1
InChIKeyJQOCZZPQCHHVLC-GXSJLCMTSA-N
MW344.07 g/mol
LogP4.36
Rot. Bonds3

About (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 7057473) has the molecular formula C13H14Cl4O2 and a molecular weight of 344.07 g/mol. Its IUPAC name is (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID7057473
Molecular FormulaC13H14Cl4O2
Molecular Weight344.07 g/mol
Exact Mass341.97
IUPAC Name(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C(C)CC[C@@]12O[C@@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C13H14Cl4O2/c1-7(2)4-5-11-8(3)6-9(19-11)12(14,15)10(18)13(11,16)17/h6,9H,1,4-5H2,2-3H3/t9-,11+/m0/s1
InChIKeyJQOCZZPQCHHVLC-GXSJLCMTSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 54.36
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)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 7057473) is (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C(C)CC[C@@]12O[C@@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JQOCZZPQCHHVLC-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H14Cl4O2/c1-7(2)4-5-11-8(3)6-9(19-11)12(14,15)10(18)13(11,16)17/h6,9H,1,4-5H2,2-3H3/t9-,11+/m0/s1.
What are the key properties of (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 344.07 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 7057473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).