4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one

C13H20O3 — CID 13265002

IUPAC4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one
SMILESCC12CCCC(=O)C1CCCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-6-3-5-11(14)10(12)4-2-7-13(12)15-8-9-16-13/h10H,2-9H2,1H3
InChIKeyIGCQTASRAXVQMO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds

About 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one

4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one (PubChem CID 13265002) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one
PubChem CID13265002
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one
SMILESCC12CCCC(=O)C1CCCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-6-3-5-11(14)10(12)4-2-7-13(12)15-8-9-16-13/h10H,2-9H2,1H3
InChIKeyIGCQTASRAXVQMO-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'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one?
The IUPAC name of 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one (CID 13265002) is 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one?
The canonical SMILES for 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one is CC12CCCC(=O)C1CCCC21OCCO1.
What is the InChIKey of 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one?
The InChIKey is IGCQTASRAXVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12-6-3-5-11(14)10(12)4-2-7-13(12)15-8-9-16-13/h10H,2-9H2,1H3.
What are the key properties of 4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one?
4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-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'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 13265002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).