3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C25H24O6 — CID 78246292

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2C1)c1ccccc1
InChIInChI=1S/C25H24O6/c26-21(16-4-2-1-3-5-16)15-30-18-7-8-19-23(13-18)31-14-20(25(19)27)17-6-9-22-24(12-17)29-11-10-28-22/h1-6,9,12,14,18-19,23H,7-8,10-11,13,15H2
InChIKeyPZKXPLBSSPCOFQ-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.83
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78246292) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78246292
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2C1)c1ccccc1
InChIInChI=1S/C25H24O6/c26-21(16-4-2-1-3-5-16)15-30-18-7-8-19-23(13-18)31-14-20(25(19)27)17-6-9-22-24(12-17)29-11-10-28-22/h1-6,9,12,14,18-19,23H,7-8,10-11,13,15H2
InChIKeyPZKXPLBSSPCOFQ-UHFFFAOYSA-N
XLogP3.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78246292) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C(COC1CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2C1)c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is PZKXPLBSSPCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c26-21(16-4-2-1-3-5-16)15-30-18-7-8-19-23(13-18)31-14-20(25(19)27)17-6-9-22-24(12-17)29-11-10-28-22/h1-6,9,12,14,18-19,23H,7-8,10-11,13,15H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 420.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78246292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).