7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid

C15H14O8 — CID 163063350

IUPAC7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid
SMILESCOC1(C)OCCc2c1oc1cc(O)c(O)c(C(=O)O)c1c2=O
InChIInChI=1S/C15H14O8/c1-15(21-2)13-6(3-4-22-15)11(17)9-8(23-13)5-7(16)12(18)10(9)14(19)20/h5,16,18H,3-4H2,1-2H3,(H,19,20)
InChIKeyBBMNPWJIXCHDBW-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.29
Rot. Bonds2

About 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid

7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid (PubChem CID 163063350) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid.

Molecular Properties

Compound Name7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid
PubChem CID163063350
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid
SMILESCOC1(C)OCCc2c1oc1cc(O)c(O)c(C(=O)O)c1c2=O
InChIInChI=1S/C15H14O8/c1-15(21-2)13-6(3-4-22-15)11(17)9-8(23-13)5-7(16)12(18)10(9)14(19)20/h5,16,18H,3-4H2,1-2H3,(H,19,20)
InChIKeyBBMNPWJIXCHDBW-UHFFFAOYSA-N
XLogP1.29
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid?
The IUPAC name of 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid (CID 163063350) is 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid.
What is the SMILES notation for 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid?
The canonical SMILES for 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid is COC1(C)OCCc2c1oc1cc(O)c(O)c(C(=O)O)c1c2=O.
What is the InChIKey of 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid?
The InChIKey is BBMNPWJIXCHDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8/c1-15(21-2)13-6(3-4-22-15)11(17)9-8(23-13)5-7(16)12(18)10(9)14(19)20/h5,16,18H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid?
7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid has a molecular weight of 322.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid is sourced from PubChem (CID 163063350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).