2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one

C16H13ClO5 — CID 11809394

IUPAC2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one
SMILESCOc1c(C)cc(OC)c2c(=O)c3c(O)c(Cl)ccc3oc12
InChIInChI=1S/C16H13ClO5/c1-7-6-10(20-2)12-14(19)11-9(5-4-8(17)13(11)18)22-16(12)15(7)21-3/h4-6,18H,1-3H3
InChIKeyWALGTXKIVNMFQE-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.63
Rot. Bonds2

About 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one

2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one (PubChem CID 11809394) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one.

Molecular Properties

Compound Name2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one
PubChem CID11809394
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one
SMILESCOc1c(C)cc(OC)c2c(=O)c3c(O)c(Cl)ccc3oc12
InChIInChI=1S/C16H13ClO5/c1-7-6-10(20-2)12-14(19)11-9(5-4-8(17)13(11)18)22-16(12)15(7)21-3/h4-6,18H,1-3H3
InChIKeyWALGTXKIVNMFQE-UHFFFAOYSA-N
XLogP3.63
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-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-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536
1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
CID 91189315
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
CID 139074495
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
6-hydroxy-1,3,5,7-tetramethoxyxanthen-9-one
CID 102460794
2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992081
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one?
The IUPAC name of 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one (CID 11809394) is 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one.
What is the SMILES notation for 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one?
The canonical SMILES for 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one is COc1c(C)cc(OC)c2c(=O)c3c(O)c(Cl)ccc3oc12.
What is the InChIKey of 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one?
The InChIKey is WALGTXKIVNMFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-7-6-10(20-2)12-14(19)11-9(5-4-8(17)13(11)18)22-16(12)15(7)21-3/h4-6,18H,1-3H3.
What are the key properties of 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one?
2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one has a molecular weight of 320.73 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one is sourced from PubChem (CID 11809394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).