1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one

C20H16O6 — CID 14309761

IUPAC1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
SMILESCC(C)=CCc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O
InChIInChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3
InChIKeyNOYRXEKDLRHOOL-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.32
Rot. Bonds2

About 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one

1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one (PubChem CID 14309761) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one.

Molecular Properties

Compound Name1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
PubChem CID14309761
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
SMILESCC(C)=CCc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O
InChIInChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3
InChIKeyNOYRXEKDLRHOOL-UHFFFAOYSA-N
XLogP4.32
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one?
The IUPAC name of 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one (CID 14309761) is 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one.
What is the SMILES notation for 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one?
The canonical SMILES for 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one is CC(C)=CCc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O.
What is the InChIKey of 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one?
The InChIKey is NOYRXEKDLRHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3.
What are the key properties of 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one?
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one has a molecular weight of 352.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one is sourced from PubChem (CID 14309761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).