3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one

C20H16O5 — CID 15380912

IUPAC3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one
SMILESCC1(C)C=Cc2c(ccc3cc(-c4ccc(O)cc4O)c(=O)oc23)O1
InChIInChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3
InChIKeyVFIXONREXXFDQV-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.06
Rot. Bonds1

About 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one

3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one (PubChem CID 15380912) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one
PubChem CID15380912
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one
SMILESCC1(C)C=Cc2c(ccc3cc(-c4ccc(O)cc4O)c(=O)oc23)O1
InChIInChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3
InChIKeyVFIXONREXXFDQV-UHFFFAOYSA-N
XLogP4.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one (CID 15380912) is 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one is CC1(C)C=Cc2c(ccc3cc(-c4ccc(O)cc4O)c(=O)oc23)O1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The InChIKey is VFIXONREXXFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3.
What are the key properties of 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one has a molecular weight of 336.34 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one is sourced from PubChem (CID 15380912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).