3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one

C18H12O8 — CID 52918125

IUPAC3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one
SMILESCC1=CC(c2cc(O)c(O)c3oc4cc(O)cc(O)c4c(=O)c23)OC1=O
InChIInChI=1S/C18H12O8/c1-6-2-11(26-18(6)24)8-5-10(21)15(22)17-13(8)16(23)14-9(20)3-7(19)4-12(14)25-17/h2-5,11,19-22H,1H3
InChIKeyFNWVTNYGGFPWNK-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.31
Rot. Bonds1

About 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one

3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one (PubChem CID 52918125) has the molecular formula C18H12O8 and a molecular weight of 356.29 g/mol. Its IUPAC name is 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one.

Molecular Properties

Compound Name3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one
PubChem CID52918125
Molecular FormulaC18H12O8
Molecular Weight356.29 g/mol
Exact Mass356.05
IUPAC Name3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one
SMILESCC1=CC(c2cc(O)c(O)c3oc4cc(O)cc(O)c4c(=O)c23)OC1=O
InChIInChI=1S/C18H12O8/c1-6-2-11(26-18(6)24)8-5-10(21)15(22)17-13(8)16(23)14-9(20)3-7(19)4-12(14)25-17/h2-5,11,19-22H,1H3
InChIKeyFNWVTNYGGFPWNK-UHFFFAOYSA-N
XLogP2.31
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one 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

3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one
CID 162864610
1,3,8-trihydroxy-5-sulfanylxanthen-9-one
CID 141458514
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
CID 162673703
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
1,3-dihydroxyxanthen-9-one
CID 5488193
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
(2R,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162921886

Frequently Asked Questions

What is the IUPAC name of 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one?
The IUPAC name of 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one (CID 52918125) is 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one.
What is the SMILES notation for 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one?
The canonical SMILES for 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one is CC1=CC(c2cc(O)c(O)c3oc4cc(O)cc(O)c4c(=O)c23)OC1=O.
What is the InChIKey of 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one?
The InChIKey is FNWVTNYGGFPWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O8/c1-6-2-11(26-18(6)24)8-5-10(21)15(22)17-13(8)16(23)14-9(20)3-7(19)4-12(14)25-17/h2-5,11,19-22H,1H3.
What are the key properties of 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one?
3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one has a molecular weight of 356.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one is sourced from PubChem (CID 52918125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).