7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde

C20H22O4 — CID 11573412

IUPAC7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde
SMILESCC(C)=CCc1cc2c(=O)c(C=O)coc2c(CC=C(C)C)c1O
InChIInChI=1S/C20H22O4/c1-12(2)5-7-14-9-17-19(23)15(10-21)11-24-20(17)16(18(14)22)8-6-13(3)4/h5-6,9-11,22H,7-8H2,1-4H3
InChIKeyNEHYYNHLQQLBJJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.33
Rot. Bonds5

About 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde

7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde (PubChem CID 11573412) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde
PubChem CID11573412
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde
SMILESCC(C)=CCc1cc2c(=O)c(C=O)coc2c(CC=C(C)C)c1O
InChIInChI=1S/C20H22O4/c1-12(2)5-7-14-9-17-19(23)15(10-21)11-24-20(17)16(18(14)22)8-6-13(3)4/h5-6,9-11,22H,7-8H2,1-4H3
InChIKeyNEHYYNHLQQLBJJ-UHFFFAOYSA-N
XLogP4.33
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
CID 159229383
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 16733845
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
6,8-difluoro-4-oxochromene-3-carbaldehyde
CID 83396955
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
8-bromo-6-fluoro-4-oxochromene-3-carbaldehyde
CID 30034673
6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
CID 139223601
3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 24825781
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 25209201

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde?
The IUPAC name of 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde (CID 11573412) is 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde is CC(C)=CCc1cc2c(=O)c(C=O)coc2c(CC=C(C)C)c1O.
What is the InChIKey of 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde?
The InChIKey is NEHYYNHLQQLBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-12(2)5-7-14-9-17-19(23)15(10-21)11-24-20(17)16(18(14)22)8-6-13(3)4/h5-6,9-11,22H,7-8H2,1-4H3.
What are the key properties of 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde?
7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde has a molecular weight of 326.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 11573412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).