4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one

C20H30O3 — CID 76672797

IUPAC4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one
SMILESCC1=CC(=O)C2CCCC3(CC1)CCC1(OCC(C)(C)CO1)C23
InChIInChI=1S/C20H30O3/c1-14-6-8-19-7-4-5-15(16(21)11-14)17(19)20(10-9-19)22-12-18(2,3)13-23-20/h11,15,17H,4-10,12-13H2,1-3H3
InChIKeyBCLIAAXZRLJMJN-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.26
Rot. Bonds

About 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one

4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one (PubChem CID 76672797) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one.

Molecular Properties

Compound Name4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one
PubChem CID76672797
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one
SMILESCC1=CC(=O)C2CCCC3(CC1)CCC1(OCC(C)(C)CO1)C23
InChIInChI=1S/C20H30O3/c1-14-6-8-19-7-4-5-15(16(21)11-14)17(19)20(10-9-19)22-12-18(2,3)13-23-20/h11,15,17H,4-10,12-13H2,1-3H3
InChIKeyBCLIAAXZRLJMJN-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one?
The IUPAC name of 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one (CID 76672797) is 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one.
What is the SMILES notation for 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one?
The canonical SMILES for 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one is CC1=CC(=O)C2CCCC3(CC1)CCC1(OCC(C)(C)CO1)C23.
What is the InChIKey of 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one?
The InChIKey is BCLIAAXZRLJMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-6-8-19-7-4-5-15(16(21)11-14)17(19)20(10-9-19)22-12-18(2,3)13-23-20/h11,15,17H,4-10,12-13H2,1-3H3.
What are the key properties of 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one?
4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one has a molecular weight of 318.46 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one is sourced from PubChem (CID 76672797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).