(5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate

C16H14O8S — CID 101293590

IUPAC(5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate
SMILESCOc1cc(OS(=O)(=O)O)cc2cc3oc(C)cc(=O)c3c(OC)c12
InChIInChI=1S/C16H14O8S/c1-8-4-11(17)15-13(23-8)6-9-5-10(24-25(18,19)20)7-12(21-2)14(9)16(15)22-3/h4-7H,1-3H3,(H,18,19,20)
InChIKeyAOHAGQJHBXOCFE-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.45
Rot. Bonds4

About (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate

(5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate (PubChem CID 101293590) has the molecular formula C16H14O8S and a molecular weight of 366.35 g/mol. Its IUPAC name is (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate.

Molecular Properties

Compound Name(5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate
PubChem CID101293590
Molecular FormulaC16H14O8S
Molecular Weight366.35 g/mol
Exact Mass366.04
IUPAC Name(5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate
SMILESCOc1cc(OS(=O)(=O)O)cc2cc3oc(C)cc(=O)c3c(OC)c12
InChIInChI=1S/C16H14O8S/c1-8-4-11(17)15-13(23-8)6-9-5-10(24-25(18,19)20)7-12(21-2)14(9)16(15)22-3/h4-7H,1-3H3,(H,18,19,20)
InChIKeyAOHAGQJHBXOCFE-UHFFFAOYSA-N
XLogP2.45
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 52918156
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
5,8-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 75361247
5-hydroxy-6-(5-hydroxy-2-methyl-3-oxohexyl)-7-methoxy-2-methylchromen-4-one
CID 139586252
sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate
CID 102221306
5,7-dimethoxy-2-[2-(4-methoxyphenyl)ethenyl]chromen-4-one
CID 74927743
5,6-dimethoxy-2-methyl-1-benzofuran
CID 14317742
2-benzyl-5-hydroxy-6,8-dimethoxybenzo[g]chromen-4-one
CID 46844185
4-methoxy-N-[4-[(4-methoxy-7-methyl-5-oxofuro[3,2-g]chromen-9-yl)sulfonylamino]butyl]-7-methyl-5-oxofuro[3,2-g]chromene-9-sulfonamide
CID 16737481
4,5,7-trimethoxy-3-(4-methoxyphenyl)chromen-2-one
CID 631155
5-hydroxy-6-(5-hydroxy-2,8,10-trimethoxy-4-oxobenzo[h]chromen-9-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
CID 163106337

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate?
The IUPAC name of (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate (CID 101293590) is (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate.
What is the SMILES notation for (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate?
The canonical SMILES for (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate is COc1cc(OS(=O)(=O)O)cc2cc3oc(C)cc(=O)c3c(OC)c12.
What is the InChIKey of (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate?
The InChIKey is AOHAGQJHBXOCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8S/c1-8-4-11(17)15-13(23-8)6-9-5-10(24-25(18,19)20)7-12(21-2)14(9)16(15)22-3/h4-7H,1-3H3,(H,18,19,20).
What are the key properties of (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate?
(5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate has a molecular weight of 366.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethoxy-2-methyl-4-oxobenzo[g]chromen-8-yl) hydrogen sulfate is sourced from PubChem (CID 101293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).