(1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one

C26H24Cl2O3 — CID 11385517

IUPAC(1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one
SMILESCC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21/C(=C/c2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl2O3/c1-24(2)22(29)23-26(31-25(24,3)30-23)18(14-16-4-10-20(27)11-5-16)8-9-19(26)15-17-6-12-21(28)13-7-17/h4-7,10-15,23H,8-9H2,1-3H3/b18-14+,19-15+/t23-,25-/m0/s1
InChIKeyPSIABSWFKCGPGA-JMZXGFRASA-N
MW455.38 g/mol
LogP6.73
Rot. Bonds2

About (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one

(1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one (PubChem CID 11385517) has the molecular formula C26H24Cl2O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name(1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one
PubChem CID11385517
Molecular FormulaC26H24Cl2O3
Molecular Weight455.38 g/mol
Exact Mass454.11
IUPAC Name(1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one
SMILESCC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21/C(=C/c2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl2O3/c1-24(2)22(29)23-26(31-25(24,3)30-23)18(14-16-4-10-20(27)11-5-16)8-9-19(26)15-17-6-12-21(28)13-7-17/h4-7,10-15,23H,8-9H2,1-3H3/b18-14+,19-15+/t23-,25-/m0/s1
InChIKeyPSIABSWFKCGPGA-JMZXGFRASA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one?
The IUPAC name of (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one (CID 11385517) is (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one.
What is the SMILES notation for (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one?
The canonical SMILES for (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one is CC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21/C(=C/c2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one?
The InChIKey is PSIABSWFKCGPGA-JMZXGFRASA-N. The full InChI is InChI=1S/C26H24Cl2O3/c1-24(2)22(29)23-26(31-25(24,3)30-23)18(14-16-4-10-20(27)11-5-16)8-9-19(26)15-17-6-12-21(28)13-7-17/h4-7,10-15,23H,8-9H2,1-3H3/b18-14+,19-15+/t23-,25-/m0/s1.
What are the key properties of (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one?
(1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one has a molecular weight of 455.38 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'E,4R,5'E)-2',5'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclopentane]-5-one is sourced from PubChem (CID 11385517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).