3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde

C13H16O4 — CID 91485092

IUPAC3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde
SMILESCC1COC2OC3=C(CC(C=O)CC3=O)CC12
InChIInChI=1S/C13H16O4/c1-7-6-16-13-10(7)4-9-2-8(5-14)3-11(15)12(9)17-13/h5,7-8,10,13H,2-4,6H2,1H3
InChIKeyNZQCLKUKXNHLJC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds1

About 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde

3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde (PubChem CID 91485092) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde
PubChem CID91485092
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde
SMILESCC1COC2OC3=C(CC(C=O)CC3=O)CC12
InChIInChI=1S/C13H16O4/c1-7-6-16-13-10(7)4-9-2-8(5-14)3-11(15)12(9)17-13/h5,7-8,10,13H,2-4,6H2,1H3
InChIKeyNZQCLKUKXNHLJC-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde with MolForge

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Related Compounds

4-Methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 21342030
3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one
CID 70199654
5-Oxo-4-propyl-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 9795693

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde?
The IUPAC name of 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde (CID 91485092) is 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde.
What is the SMILES notation for 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde?
The canonical SMILES for 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde is CC1COC2OC3=C(CC(C=O)CC3=O)CC12.
What is the InChIKey of 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde?
The InChIKey is NZQCLKUKXNHLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-6-16-13-10(7)4-9-2-8(5-14)3-11(15)12(9)17-13/h5,7-8,10,13H,2-4,6H2,1H3.
What are the key properties of 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde?
3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde is sourced from PubChem (CID 91485092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).