3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione

C10H10O4 — CID 58017810

IUPAC3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
SMILESCC1=CC2(CCC(=O)O2)C2OC2C1=O
InChIInChI=1S/C10H10O4/c1-5-4-10(3-2-6(11)14-10)9-8(13-9)7(5)12/h4,8-9H,2-3H2,1H3
InChIKeyHSDFRPWISBXJFR-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.36
Rot. Bonds

About 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione

3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione (PubChem CID 58017810) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
PubChem CID58017810
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
SMILESCC1=CC2(CCC(=O)O2)C2OC2C1=O
InChIInChI=1S/C10H10O4/c1-5-4-10(3-2-6(11)14-10)9-8(13-9)7(5)12/h4,8-9H,2-3H2,1H3
InChIKeyHSDFRPWISBXJFR-UHFFFAOYSA-N
XLogP0.36
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
The IUPAC name of 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione (CID 58017810) is 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione.
What is the SMILES notation for 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
The canonical SMILES for 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione is CC1=CC2(CCC(=O)O2)C2OC2C1=O.
What is the InChIKey of 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
The InChIKey is HSDFRPWISBXJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-5-4-10(3-2-6(11)14-10)9-8(13-9)7(5)12/h4,8-9H,2-3H2,1H3.
What are the key properties of 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione has a molecular weight of 194.19 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 58017810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).