5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one

C10H12O3 — CID 548732

IUPAC5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one
SMILESCC1OOC(=O)C12CC1C=CC2C1
InChIInChI=1S/C10H12O3/c1-6-10(9(11)13-12-6)5-7-2-3-8(10)4-7/h2-3,6-8H,4-5H2,1H3
InChIKeyYLTSQYVLUDUKDD-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.45
Rot. Bonds

About 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one

5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one (PubChem CID 548732) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one.

Molecular Properties

Compound Name5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one
PubChem CID548732
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one
SMILESCC1OOC(=O)C12CC1C=CC2C1
InChIInChI=1S/C10H12O3/c1-6-10(9(11)13-12-6)5-7-2-3-8(10)4-7/h2-3,6-8H,4-5H2,1H3
InChIKeyYLTSQYVLUDUKDD-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
The IUPAC name of 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one (CID 548732) is 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one.
What is the SMILES notation for 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
The canonical SMILES for 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one is CC1OOC(=O)C12CC1C=CC2C1.
What is the InChIKey of 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
The InChIKey is YLTSQYVLUDUKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-10(9(11)13-12-6)5-7-2-3-8(10)4-7/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one has a molecular weight of 180.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one is sourced from PubChem (CID 548732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).