(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane

C19H26O2 — CID 25133597

IUPAC(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCOc1cc(/C=C2\C[C@H]3CC[C@]2(C)C3(C)C)cc(OC)c1
InChIInChI=1S/C19H26O2/c1-18(2)14-6-7-19(18,3)15(11-14)8-13-9-16(20-4)12-17(10-13)21-5/h8-10,12,14H,6-7,11H2,1-5H3/b15-8+/t14-,19+/m1/s1
InChIKeyVGIHXOJKNDTBLF-XDDQYNMGSA-N
MW286.42 g/mol
LogP4.93
Rot. Bonds3

About (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane

(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 25133597) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID25133597
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCOc1cc(/C=C2\C[C@H]3CC[C@]2(C)C3(C)C)cc(OC)c1
InChIInChI=1S/C19H26O2/c1-18(2)14-6-7-19(18,3)15(11-14)8-13-9-16(20-4)12-17(10-13)21-5/h8-10,12,14H,6-7,11H2,1-5H3/b15-8+/t14-,19+/m1/s1
InChIKeyVGIHXOJKNDTBLF-XDDQYNMGSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 25133597) is (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane is COc1cc(/C=C2\C[C@H]3CC[C@]2(C)C3(C)C)cc(OC)c1.
What is the InChIKey of (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is VGIHXOJKNDTBLF-XDDQYNMGSA-N. The full InChI is InChI=1S/C19H26O2/c1-18(2)14-6-7-19(18,3)15(11-14)8-13-9-16(20-4)12-17(10-13)21-5/h8-10,12,14H,6-7,11H2,1-5H3/b15-8+/t14-,19+/m1/s1.
What are the key properties of (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 286.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 25133597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).