3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

C20H16O5 — CID 5281806

IUPAC3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21
InChIInChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
InChIKeyYABIJLLNNFURIJ-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.61
Rot. Bonds2

About 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 5281806) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID5281806
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21
InChIInChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
InChIKeyYABIJLLNNFURIJ-UHFFFAOYSA-N
XLogP4.61
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 68081
Coumestrol
CID 5281707
Sterigmatocystin
CID 5280389
Amentoflavone
CID 5281600
Benzarone
CID 255968
Bavachinin
CID 10337211
Isobergapten
CID 68082

Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (CID 5281806) is 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21.
What is the InChIKey of 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is YABIJLLNNFURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3.
What are the key properties of 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 336.34 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 5281806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).