1,2,5-trihydroxyxanthen-9-one

C13H8O5 — CID 10060362

IUPAC1,2,5-trihydroxyxanthen-9-one
SMILESO=c1c2cccc(O)c2oc2ccc(O)c(O)c12
InChIInChI=1S/C13H8O5/c14-7-4-5-9-10(12(7)17)11(16)6-2-1-3-8(15)13(6)18-9/h1-5,14-15,17H
InChIKeyWRYMABXVDKBFIK-UHFFFAOYSA-N
MW244.20 g/mol
LogP2.06
Rot. Bonds

About 1,2,5-trihydroxyxanthen-9-one

1,2,5-trihydroxyxanthen-9-one (PubChem CID 10060362) has the molecular formula C13H8O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is 1,2,5-trihydroxyxanthen-9-one.

Molecular Properties

Compound Name1,2,5-trihydroxyxanthen-9-one
PubChem CID10060362
Molecular FormulaC13H8O5
Molecular Weight244.20 g/mol
Exact Mass244.04
IUPAC Name1,2,5-trihydroxyxanthen-9-one
SMILESO=c1c2cccc(O)c2oc2ccc(O)c(O)c12
InChIInChI=1S/C13H8O5/c14-7-4-5-9-10(12(7)17)11(16)6-2-1-3-8(15)13(6)18-9/h1-5,14-15,17H
InChIKeyWRYMABXVDKBFIK-UHFFFAOYSA-N
XLogP2.06
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 52.06
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

1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one
CID 102003041
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
1-fluoro-6-hydroxy-5-methylxanthen-9-one
CID 15617002
1,4-dihydroxy-7-methoxyxanthen-9-one
CID 15819467
4,8-dihydroxychromen-2-one
CID 54719604
8-bromodibenzofuran-4-ol
CID 163774283
3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one
CID 172677966
4-chloro-3-hydroxyxanthen-9-one
CID 15617000
2,17-dioxaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 89354896
2,4-dibromo-1,3-dihydroxyxanthen-9-one
CID 139085816

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trihydroxyxanthen-9-one?
The IUPAC name of 1,2,5-trihydroxyxanthen-9-one (CID 10060362) is 1,2,5-trihydroxyxanthen-9-one.
What is the SMILES notation for 1,2,5-trihydroxyxanthen-9-one?
The canonical SMILES for 1,2,5-trihydroxyxanthen-9-one is O=c1c2cccc(O)c2oc2ccc(O)c(O)c12.
What is the InChIKey of 1,2,5-trihydroxyxanthen-9-one?
The InChIKey is WRYMABXVDKBFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5/c14-7-4-5-9-10(12(7)17)11(16)6-2-1-3-8(15)13(6)18-9/h1-5,14-15,17H.
What are the key properties of 1,2,5-trihydroxyxanthen-9-one?
1,2,5-trihydroxyxanthen-9-one has a molecular weight of 244.20 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trihydroxyxanthen-9-one is sourced from PubChem (CID 10060362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).