1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one

C14H20O3 — CID 565723

IUPAC1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one
SMILESCC1=CC(=O)OC2(CC3CCC2(C)C3(C)C)O1
InChIInChI=1S/C14H20O3/c1-9-7-11(15)17-14(16-9)8-10-5-6-13(14,4)12(10,2)3/h7,10H,5-6,8H2,1-4H3
InChIKeyKWLMYRGQXWPYEX-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.01
Rot. Bonds

About 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one

1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 565723) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one
PubChem CID565723
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one
SMILESCC1=CC(=O)OC2(CC3CCC2(C)C3(C)C)O1
InChIInChI=1S/C14H20O3/c1-9-7-11(15)17-14(16-9)8-10-5-6-13(14,4)12(10,2)3/h7,10H,5-6,8H2,1-4H3
InChIKeyKWLMYRGQXWPYEX-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
The IUPAC name of 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 565723) is 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one is CC1=CC(=O)OC2(CC3CCC2(C)C3(C)C)O1.
What is the InChIKey of 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
The InChIKey is KWLMYRGQXWPYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-7-11(15)17-14(16-9)8-10-5-6-13(14,4)12(10,2)3/h7,10H,5-6,8H2,1-4H3.
What are the key properties of 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 236.31 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',6,7',7'-tetramethylspiro[1,3-dioxine-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 565723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).