3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde

C18H14O5 — CID 141110262

IUPAC3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
SMILESCc1ccc2occ(-c3ccc(O)c(CO)c3)c(=O)c2c1C=O
InChIInChI=1S/C18H14O5/c1-10-2-5-16-17(13(10)8-20)18(22)14(9-23-16)11-3-4-15(21)12(6-11)7-19/h2-6,8-9,19,21H,7H2,1H3
InChIKeyUTROOQLSSRWFLO-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.78
Rot. Bonds3

About 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde

3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde (PubChem CID 141110262) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde.

Molecular Properties

Compound Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
PubChem CID141110262
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
SMILESCc1ccc2occ(-c3ccc(O)c(CO)c3)c(=O)c2c1C=O
InChIInChI=1S/C18H14O5/c1-10-2-5-16-17(13(10)8-20)18(22)14(9-23-16)11-3-4-15(21)12(6-11)7-19/h2-6,8-9,19,21H,7H2,1H3
InChIKeyUTROOQLSSRWFLO-UHFFFAOYSA-N
XLogP2.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
CID 141110226
3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
CID 141110271
3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
CID 141110272
CID 66722646
CID 66722646
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
CID 11013649
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-6-(3-methylbut-3-enyl)chromen-4-one
CID 156697740
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
CID 121449503

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde?
The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde (CID 141110262) is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde.
What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde?
The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde is Cc1ccc2occ(-c3ccc(O)c(CO)c3)c(=O)c2c1C=O.
What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde?
The InChIKey is UTROOQLSSRWFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-10-2-5-16-17(13(10)8-20)18(22)14(9-23-16)11-3-4-15(21)12(6-11)7-19/h2-6,8-9,19,21H,7H2,1H3.
What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde?
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde has a molecular weight of 310.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde is sourced from PubChem (CID 141110262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).