4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one

C13H20O3 — CID 581491

IUPAC4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one
SMILESCC1OC2(CCC3CCC(=O)C32C)OC1C
InChIInChI=1S/C13H20O3/c1-8-9(2)16-13(15-8)7-6-10-4-5-11(14)12(10,13)3/h8-10H,4-7H2,1-3H3
InChIKeyCEPISYPORXVGGN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds

About 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one

4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one (PubChem CID 581491) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one.

Molecular Properties

Compound Name4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one
PubChem CID581491
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one
SMILESCC1OC2(CCC3CCC(=O)C32C)OC1C
InChIInChI=1S/C13H20O3/c1-8-9(2)16-13(15-8)7-6-10-4-5-11(14)12(10,13)3/h8-10H,4-7H2,1-3H3
InChIKeyCEPISYPORXVGGN-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one?
The IUPAC name of 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one (CID 581491) is 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one.
What is the SMILES notation for 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one?
The canonical SMILES for 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one is CC1OC2(CCC3CCC(=O)C32C)OC1C.
What is the InChIKey of 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one?
The InChIKey is CEPISYPORXVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-9(2)16-13(15-8)7-6-10-4-5-11(14)12(10,13)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one?
4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one has a molecular weight of 224.30 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6'a-trimethylspiro[1,3-dioxolane-2,6'-3,3a,4,5-tetrahydro-2H-pentalene]-1'-one is sourced from PubChem (CID 581491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).