[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C23H18O6 — CID 18505647

IUPAC[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC(=O)Oc1c(C)c(-c2cc3ccccc3o2)oc(=O)c1C.c1cc2ccc1o2
InChIInChI=1S/C17H14O5.C6H4O/c1-9-15(20-11(3)18)10(2)17(19)22-16(9)14-8-12-6-4-5-7-13(12)21-14;1-2-6-4-3-5(1)7-6/h4-8H,1-3H3;1-4H
InChIKeyMDQADKLZNLVAGR-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.47
Rot. Bonds2

About [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 18505647) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID18505647
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC(=O)Oc1c(C)c(-c2cc3ccccc3o2)oc(=O)c1C.c1cc2ccc1o2
InChIInChI=1S/C17H14O5.C6H4O/c1-9-15(20-11(3)18)10(2)17(19)22-16(9)14-8-12-6-4-5-7-13(12)21-14;1-2-6-4-3-5(1)7-6/h4-8H,1-3H3;1-4H
InChIKeyMDQADKLZNLVAGR-UHFFFAOYSA-N
XLogP5.47
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 18505647) is [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CC(=O)Oc1c(C)c(-c2cc3ccccc3o2)oc(=O)c1C.c1cc2ccc1o2.
What is the InChIKey of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is MDQADKLZNLVAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5.C6H4O/c1-9-15(20-11(3)18)10(2)17(19)22-16(9)14-8-12-6-4-5-7-13(12)21-14;1-2-6-4-3-5(1)7-6/h4-8H,1-3H3;1-4H.
What are the key properties of [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
[2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 390.39 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-3,5-dimethyl-6-oxopyran-4-yl] acetate;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 18505647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).