6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde

C22H20O4 — CID 142874859

IUPAC6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde
SMILESC=Cc1ccc2ccc(OC3CC(O)CC(C=O)O3)c3ccc(=C)c1c23
InChIInChI=1S/C22H20O4/c1-3-14-5-6-15-7-9-19(18-8-4-13(2)21(14)22(15)18)26-20-11-16(24)10-17(12-23)25-20/h3-9,12,16-17,20,24H,1-2,10-11H2
InChIKeyINGCWQQZKNFHRX-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.21
Rot. Bonds4

About 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde

6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde (PubChem CID 142874859) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde
PubChem CID142874859
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde
SMILESC=Cc1ccc2ccc(OC3CC(O)CC(C=O)O3)c3ccc(=C)c1c23
InChIInChI=1S/C22H20O4/c1-3-14-5-6-15-7-9-19(18-8-4-13(2)21(14)22(15)18)26-20-11-16(24)10-17(12-23)25-20/h3-9,12,16-17,20,24H,1-2,10-11H2
InChIKeyINGCWQQZKNFHRX-UHFFFAOYSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde?
The IUPAC name of 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde (CID 142874859) is 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde.
What is the SMILES notation for 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde?
The canonical SMILES for 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde is C=Cc1ccc2ccc(OC3CC(O)CC(C=O)O3)c3ccc(=C)c1c23.
What is the InChIKey of 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde?
The InChIKey is INGCWQQZKNFHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-14-5-6-15-7-9-19(18-8-4-13(2)21(14)22(15)18)26-20-11-16(24)10-17(12-23)25-20/h3-9,12,16-17,20,24H,1-2,10-11H2.
What are the key properties of 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde?
6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde has a molecular weight of 348.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 142874859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).