3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C24H24O6 — CID 78226077

IUPAC3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(OCC(=O)c4ccccc4)CCC3C2=O)cc1
InChIInChI=1S/C24H24O6/c1-27-17-7-9-18(10-8-17)30-23-15-29-22-13-19(11-12-20(22)24(23)26)28-14-21(25)16-5-3-2-4-6-16/h2-10,15,19-20,22H,11-14H2,1H3
InChIKeyZJZRFDFHCSTBST-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.95
Rot. Bonds7

About 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78226077) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78226077
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(OCC(=O)c4ccccc4)CCC3C2=O)cc1
InChIInChI=1S/C24H24O6/c1-27-17-7-9-18(10-8-17)30-23-15-29-22-13-19(11-12-20(22)24(23)26)28-14-21(25)16-5-3-2-4-6-16/h2-10,15,19-20,22H,11-14H2,1H3
InChIKeyZJZRFDFHCSTBST-UHFFFAOYSA-N
XLogP3.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxyphenoxy)-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-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78226077) is 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(OC2=COC3CC(OCC(=O)c4ccccc4)CCC3C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is ZJZRFDFHCSTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-27-17-7-9-18(10-8-17)30-23-15-29-22-13-19(11-12-20(22)24(23)26)28-14-21(25)16-5-3-2-4-6-16/h2-10,15,19-20,22H,11-14H2,1H3.
What are the key properties of 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 408.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78226077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).