(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate

C20H15O9P — CID 90320061

IUPAC(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
SMILESCc1cc(=O)oc2cc(OP(=O)(O)Oc3ccc4c(C)c(O)c(=O)oc4c3)ccc12
InChIInChI=1S/C20H15O9P/c1-10-7-18(21)26-16-8-12(3-5-14(10)16)28-30(24,25)29-13-4-6-15-11(2)19(22)20(23)27-17(15)9-13/h3-9,22H,1-2H3,(H,24,25)
InChIKeyWOUGZDPSDDLFJO-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.78
Rot. Bonds4

About (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate

(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate (PubChem CID 90320061) has the molecular formula C20H15O9P and a molecular weight of 430.31 g/mol. Its IUPAC name is (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
PubChem CID90320061
Molecular FormulaC20H15O9P
Molecular Weight430.31 g/mol
Exact Mass430.05
IUPAC Name(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
SMILESCc1cc(=O)oc2cc(OP(=O)(O)Oc3ccc4c(C)c(O)c(=O)oc4c3)ccc12
InChIInChI=1S/C20H15O9P/c1-10-7-18(21)26-16-8-12(3-5-14(10)16)28-30(24,25)29-13-4-6-15-11(2)19(22)20(23)27-17(15)9-13/h3-9,22H,1-2H3,(H,24,25)
InChIKeyWOUGZDPSDDLFJO-UHFFFAOYSA-N
XLogP3.78
TPSA136.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
CID 89157265
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]phosphonic acid
CID 10643963
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate?
The IUPAC name of (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate (CID 90320061) is (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate.
What is the SMILES notation for (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate?
The canonical SMILES for (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate is Cc1cc(=O)oc2cc(OP(=O)(O)Oc3ccc4c(C)c(O)c(=O)oc4c3)ccc12.
What is the InChIKey of (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate?
The InChIKey is WOUGZDPSDDLFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15O9P/c1-10-7-18(21)26-16-8-12(3-5-14(10)16)28-30(24,25)29-13-4-6-15-11(2)19(22)20(23)27-17(15)9-13/h3-9,22H,1-2H3,(H,24,25).
What are the key properties of (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate?
(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate has a molecular weight of 430.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate is sourced from PubChem (CID 90320061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).