methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate

C17H14O6 — CID 101122392

IUPACmethyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILESCOC(=O)c1cc(OC)cc2oc3cc(C)cc(O)c3c(=O)c12
InChIInChI=1S/C17H14O6/c1-8-4-11(18)15-12(5-8)23-13-7-9(21-2)6-10(17(20)22-3)14(13)16(15)19/h4-7,18H,1-3H3
InChIKeyFLSZNPRKDAAYOZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.76
Rot. Bonds2

About methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate

methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate (PubChem CID 101122392) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
PubChem CID101122392
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Namemethyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILESCOC(=O)c1cc(OC)cc2oc3cc(C)cc(O)c3c(=O)c12
InChIInChI=1S/C17H14O6/c1-8-4-11(18)15-12(5-8)23-13-7-9(21-2)6-10(17(20)22-3)14(13)16(15)19/h4-7,18H,1-3H3
InChIKeyFLSZNPRKDAAYOZ-UHFFFAOYSA-N
XLogP2.76
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate?
The IUPAC name of methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate (CID 101122392) is methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate?
The canonical SMILES for methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate is COC(=O)c1cc(OC)cc2oc3cc(C)cc(O)c3c(=O)c12.
What is the InChIKey of methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate?
The InChIKey is FLSZNPRKDAAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-8-4-11(18)15-12(5-8)23-13-7-9(21-2)6-10(17(20)22-3)14(13)16(15)19/h4-7,18H,1-3H3.
What are the key properties of methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate?
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate is sourced from PubChem (CID 101122392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).