(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one

C29H28Cl2O3 — CID 139090336

IUPAC(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C29H28Cl2O3/c1-27-15-2-3-16-28(27)33-26(25(27)32)29(34-28)21(17-19-7-11-23(30)12-8-19)5-4-6-22(29)18-20-9-13-24(31)14-10-20/h7-14,17-18,26H,2-6,15-16H2,1H3/b21-17+,22-18+/t26-,27+,28-/m0/s1
InChIKeyXBQXOEMXMVHVST-YRFBPBRNSA-N
MW495.45 g/mol
LogP7.66
Rot. Bonds2

About (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one

(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one (PubChem CID 139090336) has the molecular formula C29H28Cl2O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one
PubChem CID139090336
Molecular FormulaC29H28Cl2O3
Molecular Weight495.45 g/mol
Exact Mass494.14
IUPAC Name(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C29H28Cl2O3/c1-27-15-2-3-16-28(27)33-26(25(27)32)29(34-28)21(17-19-7-11-23(30)12-8-19)5-4-6-22(29)18-20-9-13-24(31)14-10-20/h7-14,17-18,26H,2-6,15-16H2,1H3/b21-17+,22-18+/t26-,27+,28-/m0/s1
InChIKeyXBQXOEMXMVHVST-YRFBPBRNSA-N
XLogP7.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one?
The IUPAC name of (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one (CID 139090336) is (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one.
What is the SMILES notation for (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one?
The canonical SMILES for (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one is C[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one?
The InChIKey is XBQXOEMXMVHVST-YRFBPBRNSA-N. The full InChI is InChI=1S/C29H28Cl2O3/c1-27-15-2-3-16-28(27)33-26(25(27)32)29(34-28)21(17-19-7-11-23(30)12-8-19)5-4-6-22(29)18-20-9-13-24(31)14-10-20/h7-14,17-18,26H,2-6,15-16H2,1H3/b21-17+,22-18+/t26-,27+,28-/m0/s1.
What are the key properties of (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one?
(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one has a molecular weight of 495.45 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 139090336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).