1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one

C17H16O7 — CID 11186597

IUPAC1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
SMILESCOc1c(OC)c(O)c2c(=O)c3c(C)cc(O)cc3oc2c1OC
InChIInChI=1S/C17H16O7/c1-7-5-8(18)6-9-10(7)12(19)11-13(20)15(21-2)17(23-4)16(22-3)14(11)24-9/h5-6,18,20H,1-4H3
InChIKeyWCLGXYKABCIDCB-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.69
Rot. Bonds3

About 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one

1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one (PubChem CID 11186597) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one.

Molecular Properties

Compound Name1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
PubChem CID11186597
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
SMILESCOc1c(OC)c(O)c2c(=O)c3c(C)cc(O)cc3oc2c1OC
InChIInChI=1S/C17H16O7/c1-7-5-8(18)6-9-10(7)12(19)11-13(20)15(21-2)17(23-4)16(22-3)14(11)24-9/h5-6,18,20H,1-4H3
InChIKeyWCLGXYKABCIDCB-UHFFFAOYSA-N
XLogP2.69
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
CID 139074495
2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one
CID 5379651
5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 155528646
1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
CID 91189315
2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one
CID 11809394
[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate
CID 10458028
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
7-hydroxy-3-(4-hydroxyphenyl)-2,5-dimethylchromen-4-one
CID 91171920
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
2,3,4,7-tetramethoxydibenzofuran-1,6-diol
CID 171115286

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one?
The IUPAC name of 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one (CID 11186597) is 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one.
What is the SMILES notation for 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one?
The canonical SMILES for 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one is COc1c(OC)c(O)c2c(=O)c3c(C)cc(O)cc3oc2c1OC.
What is the InChIKey of 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one?
The InChIKey is WCLGXYKABCIDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7/c1-7-5-8(18)6-9-10(7)12(19)11-13(20)15(21-2)17(23-4)16(22-3)14(11)24-9/h5-6,18,20H,1-4H3.
What are the key properties of 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one?
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one has a molecular weight of 332.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one is sourced from PubChem (CID 11186597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).