(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate

C10H13O8P — CID 59271028

IUPAC(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate
SMILESCOC1=C(OC)C(=O)C(COP(=O)(O)O)=C(C)C1=O
InChIInChI=1S/C10H13O8P/c1-5-6(4-18-19(13,14)15)8(12)10(17-3)9(16-2)7(5)11/h4H2,1-3H3,(H2,13,14,15)
InChIKeyGRHYXHJTZGNAFR-UHFFFAOYSA-N
MW292.18 g/mol
LogP0.07
Rot. Bonds5

About (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate

(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate (PubChem CID 59271028) has the molecular formula C10H13O8P and a molecular weight of 292.18 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate
PubChem CID59271028
Molecular FormulaC10H13O8P
Molecular Weight292.18 g/mol
Exact Mass292.03
IUPAC Name(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate
SMILESCOC1=C(OC)C(=O)C(COP(=O)(O)O)=C(C)C1=O
InChIInChI=1S/C10H13O8P/c1-5-6(4-18-19(13,14)15)8(12)10(17-3)9(16-2)7(5)11/h4H2,1-3H3,(H2,13,14,15)
InChIKeyGRHYXHJTZGNAFR-UHFFFAOYSA-N
XLogP0.07
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate?
The IUPAC name of (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate (CID 59271028) is (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate.
What is the SMILES notation for (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate?
The canonical SMILES for (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate is COC1=C(OC)C(=O)C(COP(=O)(O)O)=C(C)C1=O.
What is the InChIKey of (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate?
The InChIKey is GRHYXHJTZGNAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O8P/c1-5-6(4-18-19(13,14)15)8(12)10(17-3)9(16-2)7(5)11/h4H2,1-3H3,(H2,13,14,15).
What are the key properties of (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate?
(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate has a molecular weight of 292.18 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate is sourced from PubChem (CID 59271028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).