4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one

C23H14O5 — CID 143760701

IUPAC4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one
SMILESO=c1ccc2c(-c3ccc4ccccc4c3)c3ccc(O)c(O)c3oc-2c1O
InChIInChI=1S/C23H14O5/c24-17-9-7-15-19(14-6-5-12-3-1-2-4-13(12)11-14)16-8-10-18(25)21(27)23(16)28-22(15)20(17)26/h1-11,24,26-27H
InChIKeyIUAUUULXZHSABI-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.83
Rot. Bonds1

About 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one

4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one (PubChem CID 143760701) has the molecular formula C23H14O5 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one.

Molecular Properties

Compound Name4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one
PubChem CID143760701
Molecular FormulaC23H14O5
Molecular Weight370.36 g/mol
Exact Mass370.08
IUPAC Name4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one
SMILESO=c1ccc2c(-c3ccc4ccccc4c3)c3ccc(O)c(O)c3oc-2c1O
InChIInChI=1S/C23H14O5/c24-17-9-7-15-19(14-6-5-12-3-1-2-4-13(12)11-14)16-8-10-18(25)21(27)23(16)28-22(15)20(17)26/h1-11,24,26-27H
InChIKeyIUAUUULXZHSABI-UHFFFAOYSA-N
XLogP4.83
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-naphthalen-2-ylbenzene-1,2,3-triol
CID 54019836
7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
3-hydroxy-2-naphthalen-2-ylchromen-4-one
CID 10085495
2-(2-hydroxy-3-naphthalen-2-ylphenyl)-6-naphthalen-2-ylphenol
CID 24741043
2,6-dibromoanthracene-9,10-dione;2,6-dibromo-9,10-dinaphthalen-2-ylanthracene
CID 162006378
9-naphthalen-2-yl-10-[4-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphthalen-1-yl]phenyl]anthracene
CID 59523734
9-naphthalen-2-yl-10-(7-naphtho[2,1-b][1]benzofuran-9-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163785389
4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264880
(2Z)-6,7-dihydroxy-2-[(2-naphthalen-2-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69004476
2,7-dinaphthalen-2-ylxanthen-9-one
CID 89408633
2,7,9,10-tetranaphthalen-2-ylphenanthrene
CID 21136771
9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 163590841

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one?
The IUPAC name of 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one (CID 143760701) is 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one.
What is the SMILES notation for 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one?
The canonical SMILES for 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one is O=c1ccc2c(-c3ccc4ccccc4c3)c3ccc(O)c(O)c3oc-2c1O.
What is the InChIKey of 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one?
The InChIKey is IUAUUULXZHSABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O5/c24-17-9-7-15-19(14-6-5-12-3-1-2-4-13(12)11-14)16-8-10-18(25)21(27)23(16)28-22(15)20(17)26/h1-11,24,26-27H.
What are the key properties of 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one?
4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one has a molecular weight of 370.36 g/mol, XLogP of 4.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-9-naphthalen-2-ylxanthen-3-one is sourced from PubChem (CID 143760701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).