2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one

C16H14O7 — CID 162973215

IUPAC2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
SMILESCOc1ccc2c(=O)c3c(OC)c(O)cc(O)c3oc2c1OC
InChIInChI=1S/C16H14O7/c1-20-10-5-4-7-12(19)11-14(21-2)8(17)6-9(18)15(11)23-13(7)16(10)22-3/h4-6,17-18H,1-3H3
InChIKeyDDSBGWZLXYXUCB-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.38
Rot. Bonds3

About 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one

2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one (PubChem CID 162973215) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one.

Molecular Properties

Compound Name2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
PubChem CID162973215
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
SMILESCOc1ccc2c(=O)c3c(OC)c(O)cc(O)c3oc2c1OC
InChIInChI=1S/C16H14O7/c1-20-10-5-4-7-12(19)11-14(21-2)8(17)6-9(18)15(11)23-13(7)16(10)22-3/h4-6,17-18H,1-3H3
InChIKeyDDSBGWZLXYXUCB-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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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one?
The IUPAC name of 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one (CID 162973215) is 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one.
What is the SMILES notation for 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one?
The canonical SMILES for 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one is COc1ccc2c(=O)c3c(OC)c(O)cc(O)c3oc2c1OC.
What is the InChIKey of 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one?
The InChIKey is DDSBGWZLXYXUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-20-10-5-4-7-12(19)11-14(21-2)8(17)6-9(18)15(11)23-13(7)16(10)22-3/h4-6,17-18H,1-3H3.
What are the key properties of 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one?
2,4-dihydroxy-1,5,6-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 2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one is sourced from PubChem (CID 162973215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).