4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

C21H22O5 — CID 10043694

IUPAC4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
SMILESCC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChIInChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3
InChIKeyHJMDOAWWVCOEDW-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.23
Rot. Bonds6

About 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one (PubChem CID 10043694) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
PubChem CID10043694
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
SMILESCC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChIInChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3
InChIKeyHJMDOAWWVCOEDW-UHFFFAOYSA-N
XLogP5.23
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
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 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one?
The IUPAC name of 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one (CID 10043694) is 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one?
The canonical SMILES for 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one is CC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12.
What is the InChIKey of 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one?
The InChIKey is HJMDOAWWVCOEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one?
4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one has a molecular weight of 354.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one is sourced from PubChem (CID 10043694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).