2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one

C15H10Cl2O5 — CID 14992081

IUPAC2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
SMILESCOc1cc2oc3c(Cl)c(O)cc(O)c3c(=O)c2c(C)c1Cl
InChIInChI=1S/C15H10Cl2O5/c1-5-10-8(4-9(21-2)12(5)16)22-15-11(14(10)20)6(18)3-7(19)13(15)17/h3-4,18-19H,1-2H3
InChIKeyXJYANNUGMVTZOD-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.98
Rot. Bonds1

About 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one

2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one (PubChem CID 14992081) has the molecular formula C15H10Cl2O5 and a molecular weight of 341.15 g/mol. Its IUPAC name is 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one.

Molecular Properties

Compound Name2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
PubChem CID14992081
Molecular FormulaC15H10Cl2O5
Molecular Weight341.15 g/mol
Exact Mass339.99
IUPAC Name2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
SMILESCOc1cc2oc3c(Cl)c(O)cc(O)c3c(=O)c2c(C)c1Cl
InChIInChI=1S/C15H10Cl2O5/c1-5-10-8(4-9(21-2)12(5)16)22-15-11(14(10)20)6(18)3-7(19)13(15)17/h3-4,18-19H,1-2H3
InChIKeyXJYANNUGMVTZOD-UHFFFAOYSA-N
XLogP3.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one
CID 171060646
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one
CID 11809394
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-8-methylchromen-4-one
CID 146500533
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
5,13-dihydroxy-6,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
CID 163073000
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
4-chloro-5-methoxybenzene-1,3-diol
CID 130033872
1,2-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 174874311

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
The IUPAC name of 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one (CID 14992081) is 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one.
What is the SMILES notation for 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
The canonical SMILES for 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one is COc1cc2oc3c(Cl)c(O)cc(O)c3c(=O)c2c(C)c1Cl.
What is the InChIKey of 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
The InChIKey is XJYANNUGMVTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O5/c1-5-10-8(4-9(21-2)12(5)16)22-15-11(14(10)20)6(18)3-7(19)13(15)17/h3-4,18-19H,1-2H3.
What are the key properties of 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one has a molecular weight of 341.15 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one is sourced from PubChem (CID 14992081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).