3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

C20H16O5 — CID 16744613

IUPAC3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCc1c(O)ccc2c1oc1c3ccc(O)cc3oc(=O)c21
InChIInChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-16(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3
InChIKeyMQKLGUOASGICKG-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.61
Rot. Bonds2

About 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 16744613) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID16744613
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCc1c(O)ccc2c1oc1c3ccc(O)cc3oc(=O)c21
InChIInChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-16(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3
InChIKeyMQKLGUOASGICKG-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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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (CID 16744613) is 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is CC(C)=CCc1c(O)ccc2c1oc1c3ccc(O)cc3oc(=O)c21.
What is the InChIKey of 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is MQKLGUOASGICKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-16(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3.
What are the key properties of 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
3,9-dihydroxy-10-(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-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 16744613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).