1-hydroxy-3,4,5-trimethoxyxanthen-9-one

C16H14O6 — CID 72944463

IUPAC1-hydroxy-3,4,5-trimethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1OC
InChIInChI=1S/C16H14O6/c1-19-10-6-4-5-8-13(18)12-9(17)7-11(20-2)15(21-3)16(12)22-14(8)10/h4-7,17H,1-3H3
InChIKeyVXTZMXABRBBPJM-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.68
Rot. Bonds3

About 1-hydroxy-3,4,5-trimethoxyxanthen-9-one

1-hydroxy-3,4,5-trimethoxyxanthen-9-one (PubChem CID 72944463) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-hydroxy-3,4,5-trimethoxyxanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-3,4,5-trimethoxyxanthen-9-one
PubChem CID72944463
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name1-hydroxy-3,4,5-trimethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1OC
InChIInChI=1S/C16H14O6/c1-19-10-6-4-5-8-13(18)12-9(17)7-11(20-2)15(21-3)16(12)22-14(8)10/h4-7,17H,1-3H3
InChIKeyVXTZMXABRBBPJM-UHFFFAOYSA-N
XLogP2.68
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
CID 20824988
3-hydroxy-4,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 5316767
5-hydroxy-10-methoxy-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 11163118
2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
CID 14873686
2,3,4,5-tetramethoxy-1-prop-2-enoxyxanthen-9-one
CID 11280195
(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
CID 11186777
2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
CID 162973215
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxy-3-methylphenyl)chromen-4-one
CID 162848461
8-methoxybenzo[a]xanthen-12-one
CID 135193701
3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
CID 51038187

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,4,5-trimethoxyxanthen-9-one?
The IUPAC name of 1-hydroxy-3,4,5-trimethoxyxanthen-9-one (CID 72944463) is 1-hydroxy-3,4,5-trimethoxyxanthen-9-one.
What is the SMILES notation for 1-hydroxy-3,4,5-trimethoxyxanthen-9-one?
The canonical SMILES for 1-hydroxy-3,4,5-trimethoxyxanthen-9-one is COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1OC.
What is the InChIKey of 1-hydroxy-3,4,5-trimethoxyxanthen-9-one?
The InChIKey is VXTZMXABRBBPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-19-10-6-4-5-8-13(18)12-9(17)7-11(20-2)15(21-3)16(12)22-14(8)10/h4-7,17H,1-3H3.
What are the key properties of 1-hydroxy-3,4,5-trimethoxyxanthen-9-one?
1-hydroxy-3,4,5-trimethoxyxanthen-9-one has a molecular weight of 302.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,4,5-trimethoxyxanthen-9-one is sourced from PubChem (CID 72944463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).