(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione

C15H20Cl2O2 — CID 98130752

IUPAC(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione
SMILESCC(C)(C)C1=C[C@H]2C(Cl)(Cl)[C@]2(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C15H20Cl2O2/c1-12(2,3)8-7-9-14(13(4,5)6,15(9,16)17)11(19)10(8)18/h7,9H,1-6H3/t9-,14+/m1/s1
InChIKeyCUYKXWJBOVMRHB-OTYXRUKQSA-N
MW303.23 g/mol
LogP3.95
Rot. Bonds

About (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione

(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione (PubChem CID 98130752) has the molecular formula C15H20Cl2O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione.

Molecular Properties

Compound Name(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione
PubChem CID98130752
Molecular FormulaC15H20Cl2O2
Molecular Weight303.23 g/mol
Exact Mass302.08
IUPAC Name(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione
SMILESCC(C)(C)C1=C[C@H]2C(Cl)(Cl)[C@]2(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C15H20Cl2O2/c1-12(2,3)8-7-9-14(13(4,5)6,15(9,16)17)11(19)10(8)18/h7,9H,1-6H3/t9-,14+/m1/s1
InChIKeyCUYKXWJBOVMRHB-OTYXRUKQSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione?
The IUPAC name of (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione (CID 98130752) is (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione.
What is the SMILES notation for (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione?
The canonical SMILES for (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione is CC(C)(C)C1=C[C@H]2C(Cl)(Cl)[C@]2(C(C)(C)C)C(=O)C1=O.
What is the InChIKey of (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione?
The InChIKey is CUYKXWJBOVMRHB-OTYXRUKQSA-N. The full InChI is InChI=1S/C15H20Cl2O2/c1-12(2,3)8-7-9-14(13(4,5)6,15(9,16)17)11(19)10(8)18/h7,9H,1-6H3/t9-,14+/m1/s1.
What are the key properties of (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione?
(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione has a molecular weight of 303.23 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione is sourced from PubChem (CID 98130752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).