6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one

C15H13IO3 — CID 18421443

IUPAC6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1coc2c(C)c3oc(=O)c(CI)c(C)c3cc12
InChIInChI=1S/C15H13IO3/c1-7-6-18-13-9(3)14-11(4-10(7)13)8(2)12(5-16)15(17)19-14/h4,6H,5H2,1-3H3
InChIKeyHXCMIUQCYPSDLV-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.40
Rot. Bonds1

About 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one

6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 18421443) has the molecular formula C15H13IO3 and a molecular weight of 368.17 g/mol. Its IUPAC name is 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem CID18421443
Molecular FormulaC15H13IO3
Molecular Weight368.17 g/mol
Exact Mass367.99
IUPAC Name6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1coc2c(C)c3oc(=O)c(CI)c(C)c3cc12
InChIInChI=1S/C15H13IO3/c1-7-6-18-13-9(3)14-11(4-10(7)13)8(2)12(5-16)15(17)19-14/h4,6H,5H2,1-3H3
InChIKeyHXCMIUQCYPSDLV-UHFFFAOYSA-N
XLogP4.40
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 18421443) is 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one is Cc1coc2c(C)c3oc(=O)c(CI)c(C)c3cc12.
What is the InChIKey of 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is HXCMIUQCYPSDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3/c1-7-6-18-13-9(3)14-11(4-10(7)13)8(2)12(5-16)15(17)19-14/h4,6H,5H2,1-3H3.
What are the key properties of 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one?
6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 368.17 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 18421443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).