7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H22O4 — CID 78236693

IUPAC7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccccc1
InChIInChI=1S/C23H22O4/c24-21(17-9-5-2-6-10-17)15-26-18-11-12-19-22(13-18)27-14-20(23(19)25)16-7-3-1-4-8-16/h1-10,14,18-19,22H,11-13,15H2
InChIKeyHGLCWUCZJJUJOC-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.06
Rot. Bonds5

About 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78236693) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78236693
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccccc1
InChIInChI=1S/C23H22O4/c24-21(17-9-5-2-6-10-17)15-26-18-11-12-19-22(13-18)27-14-20(23(19)25)16-7-3-1-4-8-16/h1-10,14,18-19,22H,11-13,15H2
InChIKeyHGLCWUCZJJUJOC-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78236693) is 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C(COC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccccc1.
What is the InChIKey of 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is HGLCWUCZJJUJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c24-21(17-9-5-2-6-10-17)15-26-18-11-12-19-22(13-18)27-14-20(23(19)25)16-7-3-1-4-8-16/h1-10,14,18-19,22H,11-13,15H2.
What are the key properties of 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 362.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78236693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).