5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

C11H14O4 — CID 85423868

IUPAC5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESCC12CC(=O)OC(C=CC13OCCO3)C2
InChIInChI=1S/C11H14O4/c1-10-6-8(15-9(12)7-10)2-3-11(10)13-4-5-14-11/h2-3,8H,4-7H2,1H3
InChIKeyKTWZOCMHSHFBJG-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.01
Rot. Bonds

About 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (PubChem CID 85423868) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.

Molecular Properties

Compound Name5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
PubChem CID85423868
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESCC12CC(=O)OC(C=CC13OCCO3)C2
InChIInChI=1S/C11H14O4/c1-10-6-8(15-9(12)7-10)2-3-11(10)13-4-5-14-11/h2-3,8H,4-7H2,1H3
InChIKeyKTWZOCMHSHFBJG-UHFFFAOYSA-N
XLogP1.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The IUPAC name of 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (CID 85423868) is 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.
What is the SMILES notation for 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The canonical SMILES for 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is CC12CC(=O)OC(C=CC13OCCO3)C2.
What is the InChIKey of 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The InChIKey is KTWZOCMHSHFBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-10-6-8(15-9(12)7-10)2-3-11(10)13-4-5-14-11/h2-3,8H,4-7H2,1H3.
What are the key properties of 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one has a molecular weight of 210.23 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is sourced from PubChem (CID 85423868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).