3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one

C17H18O3 — CID 907312

IUPAC3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C17H18O3/c1-9-6-14(18)20-16-10(2)15-12(7-11(9)16)13(8-19-15)17(3,4)5/h6-8H,1-5H3
InChIKeyDVUVFHPSQMSWGN-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.45
Rot. Bonds

About 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one

3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 907312) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one
PubChem CID907312
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C17H18O3/c1-9-6-14(18)20-16-10(2)15-12(7-11(9)16)13(8-19-15)17(3,4)5/h6-8H,1-5H3
InChIKeyDVUVFHPSQMSWGN-UHFFFAOYSA-N
XLogP4.45
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one (CID 907312) is 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one is Cc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is DVUVFHPSQMSWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-9-6-14(18)20-16-10(2)15-12(7-11(9)16)13(8-19-15)17(3,4)5/h6-8H,1-5H3.
What are the key properties of 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one?
3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 270.33 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,9-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 907312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).