4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione

C9H10O3 — CID 67931307

IUPAC4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione
SMILESO=C1CC2CCC=CC2OC1=O
InChIInChI=1S/C9H10O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h2,4,6,8H,1,3,5H2
InChIKeyJQCDIAVVYADHGE-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds

About 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione

4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione (PubChem CID 67931307) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione.

Molecular Properties

Compound Name4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione
PubChem CID67931307
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione
SMILESO=C1CC2CCC=CC2OC1=O
InChIInChI=1S/C9H10O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h2,4,6,8H,1,3,5H2
InChIKeyJQCDIAVVYADHGE-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione?
The IUPAC name of 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione (CID 67931307) is 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione.
What is the SMILES notation for 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione?
The canonical SMILES for 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione is O=C1CC2CCC=CC2OC1=O.
What is the InChIKey of 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione?
The InChIKey is JQCDIAVVYADHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h2,4,6,8H,1,3,5H2.
What are the key properties of 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione?
4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione has a molecular weight of 166.18 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,8a-tetrahydro-4H-chromene-2,3-dione is sourced from PubChem (CID 67931307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).