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

C21H18O5 — CID 46210318

IUPAC3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCOc1ccc2c(oc3c4ccc(O)cc4oc(=O)c23)c1CC=C(C)C
InChIInChI=1S/C21H18O5/c1-11(2)4-6-13-16(24-3)9-8-15-18-20(26-19(13)15)14-7-5-12(22)10-17(14)25-21(18)23/h4-5,7-10,22H,6H2,1-3H3
InChIKeyIPNXSQTYICCBKP-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.92
Rot. Bonds3

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

3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 46210318) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID46210318
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCOc1ccc2c(oc3c4ccc(O)cc4oc(=O)c23)c1CC=C(C)C
InChIInChI=1S/C21H18O5/c1-11(2)4-6-13-16(24-3)9-8-15-18-20(26-19(13)15)14-7-5-12(22)10-17(14)25-21(18)23/h4-5,7-10,22H,6H2,1-3H3
InChIKeyIPNXSQTYICCBKP-UHFFFAOYSA-N
XLogP4.92
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
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-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (CID 46210318) is 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is COc1ccc2c(oc3c4ccc(O)cc4oc(=O)c23)c1CC=C(C)C.
What is the InChIKey of 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is IPNXSQTYICCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-11(2)4-6-13-16(24-3)9-8-15-18-20(26-19(13)15)14-7-5-12(22)10-17(14)25-21(18)23/h4-5,7-10,22H,6H2,1-3H3.
What are the key properties of 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 350.37 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 46210318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).