5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde

C20H12O4S — CID 118724066

IUPAC5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)OC2=O)s1
InChIInChI=1S/C20H12O4S/c21-12-15-6-7-16(25-15)17-18(13-4-2-1-3-5-13)20(24-19(17)23)10-8-14(22)9-11-20/h1-12H
InChIKeySROFTRBNMMBYQY-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.46
Rot. Bonds3

About 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde

5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde (PubChem CID 118724066) has the molecular formula C20H12O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde
PubChem CID118724066
Molecular FormulaC20H12O4S
Molecular Weight348.38 g/mol
Exact Mass348.05
IUPAC Name5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)OC2=O)s1
InChIInChI=1S/C20H12O4S/c21-12-15-6-7-16(25-15)17-18(13-4-2-1-3-5-13)20(24-19(17)23)10-8-14(22)9-11-20/h1-12H
InChIKeySROFTRBNMMBYQY-UHFFFAOYSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde (CID 118724066) is 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde is O=Cc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)OC2=O)s1.
What is the InChIKey of 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde?
The InChIKey is SROFTRBNMMBYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4S/c21-12-15-6-7-16(25-15)17-18(13-4-2-1-3-5-13)20(24-19(17)23)10-8-14(22)9-11-20/h1-12H.
What are the key properties of 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde?
5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde has a molecular weight of 348.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 118724066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).