1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one

C17H16O8 — CID 5487631

IUPAC1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3c(O)c(OC)c(OC)c(OC)c3oc2c1
InChIInChI=1S/C17H16O8/c1-21-7-5-8(18)10-9(6-7)25-14-11(12(10)19)13(20)15(22-2)17(24-4)16(14)23-3/h5-6,18,20H,1-4H3
InChIKeyPFIUFQOJAPBLTQ-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.39
Rot. Bonds4

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

1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one (PubChem CID 5487631) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
PubChem CID5487631
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3c(O)c(OC)c(OC)c(OC)c3oc2c1
InChIInChI=1S/C17H16O8/c1-21-7-5-8(18)10-9(6-7)25-14-11(12(10)19)13(20)15(22-2)17(24-4)16(14)23-3/h5-6,18,20H,1-4H3
InChIKeyPFIUFQOJAPBLTQ-UHFFFAOYSA-N
XLogP2.39
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
CID 139074495
3,5-dihydroxy-2-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
CID 11012936
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
CID 71326107
6-hydroxy-1,3,5,7-tetramethoxyxanthen-9-one
CID 102460794
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one
CID 5379651

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one?
The IUPAC name of 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one (CID 5487631) is 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one.
What is the SMILES notation for 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one?
The canonical SMILES for 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one is COc1cc(O)c2c(=O)c3c(O)c(OC)c(OC)c(OC)c3oc2c1.
What is the InChIKey of 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one?
The InChIKey is PFIUFQOJAPBLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-21-7-5-8(18)10-9(6-7)25-14-11(12(10)19)13(20)15(22-2)17(24-4)16(14)23-3/h5-6,18,20H,1-4H3.
What are the key properties of 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one?
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one has a molecular weight of 348.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one is sourced from PubChem (CID 5487631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).