1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one

C16H14O7 — CID 5316837

IUPAC1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3cc(OC)c(O)c(OC)c3oc2c1
InChIInChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3
InChIKeyIDZNVJWQZDSPIX-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.38
Rot. Bonds3

About 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one

1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one (PubChem CID 5316837) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one.

Molecular Properties

Compound Name1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
PubChem CID5316837
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3cc(OC)c(O)c(OC)c3oc2c1
InChIInChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3
InChIKeyIDZNVJWQZDSPIX-UHFFFAOYSA-N
XLogP2.38
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.38
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

6-hydroxy-1,3,5,7-tetramethoxyxanthen-9-one
CID 102460794
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
CID 91189315
1,2-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 174874311
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
3,5-dihydroxy-2-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
CID 11012936
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
(2S,3R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-10-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162915863
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one?
The IUPAC name of 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one (CID 5316837) is 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one.
What is the SMILES notation for 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one?
The canonical SMILES for 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one is COc1cc(O)c2c(=O)c3cc(OC)c(O)c(OC)c3oc2c1.
What is the InChIKey of 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one?
The InChIKey is IDZNVJWQZDSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3.
What are the key properties of 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one?
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one has a molecular weight of 318.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one is sourced from PubChem (CID 5316837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).