(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate

C10H10O10P2 — CID 56839869

IUPAC(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate
SMILESCc1cc(=O)oc2c(OP(=O)(O)O)c(OP(=O)(O)O)ccc12
InChIInChI=1S/C10H10O10P2/c1-5-4-8(11)18-9-6(5)2-3-7(19-21(12,13)14)10(9)20-22(15,16)17/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyRIJAOPGNLZWGLC-UHFFFAOYSA-N
MW352.13 g/mol
LogP1.04
Rot. Bonds4

About (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate

(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate (PubChem CID 56839869) has the molecular formula C10H10O10P2 and a molecular weight of 352.13 g/mol. Its IUPAC name is (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate
PubChem CID56839869
Molecular FormulaC10H10O10P2
Molecular Weight352.13 g/mol
Exact Mass351.97
IUPAC Name(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate
SMILESCc1cc(=O)oc2c(OP(=O)(O)O)c(OP(=O)(O)O)ccc12
InChIInChI=1S/C10H10O10P2/c1-5-4-8(11)18-9-6(5)2-3-7(19-21(12,13)14)10(9)20-22(15,16)17/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyRIJAOPGNLZWGLC-UHFFFAOYSA-N
XLogP1.04
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,8-dimethyl-2-oxochromen-7-yl) dihydrogen phosphate
CID 56839646
(6,8-difluoro-4-methyl-2-oxochromen-7-yl) dihydrogen phosphate
CID 2786976
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
7,8-bis[2-(2-hydroxyethoxy)ethoxy]-4-methylchromen-2-one
CID 25146352
2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 46703953
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
CID 1369817
8-iodo-4-methyl-7-propoxychromen-2-one
CID 2209642
4-methylpyrano[2,3-f]chromene-2,8-dione
CID 13165001

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate?
The IUPAC name of (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate (CID 56839869) is (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate.
What is the SMILES notation for (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate?
The canonical SMILES for (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate is Cc1cc(=O)oc2c(OP(=O)(O)O)c(OP(=O)(O)O)ccc12.
What is the InChIKey of (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate?
The InChIKey is RIJAOPGNLZWGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O10P2/c1-5-4-8(11)18-9-6(5)2-3-7(19-21(12,13)14)10(9)20-22(15,16)17/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate?
(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate has a molecular weight of 352.13 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate is sourced from PubChem (CID 56839869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).