7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde

C16H16O4 — CID 73262674

IUPAC7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde
SMILESO=CC1C(O)CCC2C(=O)C(c3ccccc3)=COC21
InChIInChI=1S/C16H16O4/c17-8-12-14(18)7-6-11-15(19)13(9-20-16(11)12)10-4-2-1-3-5-10/h1-5,8-9,11-12,14,16,18H,6-7H2
InChIKeyXLCTYCCQRYACJF-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.58
Rot. Bonds2

About 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde

7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde (PubChem CID 73262674) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde
PubChem CID73262674
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde
SMILESO=CC1C(O)CCC2C(=O)C(c3ccccc3)=COC21
InChIInChI=1S/C16H16O4/c17-8-12-14(18)7-6-11-15(19)13(9-20-16(11)12)10-4-2-1-3-5-10/h1-5,8-9,11-12,14,16,18H,6-7H2
InChIKeyXLCTYCCQRYACJF-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.58
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 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde?
The IUPAC name of 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde (CID 73262674) is 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde.
What is the SMILES notation for 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde?
The canonical SMILES for 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde is O=CC1C(O)CCC2C(=O)C(c3ccccc3)=COC21.
What is the InChIKey of 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde?
The InChIKey is XLCTYCCQRYACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-8-12-14(18)7-6-11-15(19)13(9-20-16(11)12)10-4-2-1-3-5-10/h1-5,8-9,11-12,14,16,18H,6-7H2.
What are the key properties of 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde?
7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde has a molecular weight of 272.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde is sourced from PubChem (CID 73262674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).