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

C27H26Cl2O3 — CID 101174002

IUPAC(1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one
SMILESCC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2O3/c1-25(2)23(30)24-27(32-26(25,3)31-24)19(15-17-7-11-21(28)12-8-17)5-4-6-20(27)16-18-9-13-22(29)14-10-18/h7-16,24H,4-6H2,1-3H3/b19-15+,20-16+/t24-,26-/m0/s1
InChIKeySMROZZBJOMJEOF-POJDRYQKSA-N
MW469.41 g/mol
LogP7.12
Rot. Bonds2

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

(1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one (PubChem CID 101174002) has the molecular formula C27H26Cl2O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one
PubChem CID101174002
Molecular FormulaC27H26Cl2O3
Molecular Weight469.41 g/mol
Exact Mass468.13
IUPAC Name(1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one
SMILESCC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2O3/c1-25(2)23(30)24-27(32-26(25,3)31-24)19(15-17-7-11-21(28)12-8-17)5-4-6-20(27)16-18-9-13-22(29)14-10-18/h7-16,24H,4-6H2,1-3H3/b19-15+,20-16+/t24-,26-/m0/s1
InChIKeySMROZZBJOMJEOF-POJDRYQKSA-N
XLogP7.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one?
The IUPAC name of (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one (CID 101174002) is (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one.
What is the SMILES notation for (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one?
The canonical SMILES for (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one is CC1(C)C(=O)[C@@H]2O[C@@]1(C)OC21/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one?
The InChIKey is SMROZZBJOMJEOF-POJDRYQKSA-N. The full InChI is InChI=1S/C27H26Cl2O3/c1-25(2)23(30)24-27(32-26(25,3)31-24)19(15-17-7-11-21(28)12-8-17)5-4-6-20(27)16-18-9-13-22(29)14-10-18/h7-16,24H,4-6H2,1-3H3/b19-15+,20-16+/t24-,26-/m0/s1.
What are the key properties of (1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one?
(1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one has a molecular weight of 469.41 g/mol, XLogP of 7.12, 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,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one is sourced from PubChem (CID 101174002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).