5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one

C22H24O3 — CID 2750548

IUPAC5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
SMILESCC1(C)OC2(C)CCC1C(=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O3/c1-20(2)18-14-15-21(3,25-20)22(24-19(18)23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyHVDYOZGDLMDFIE-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.45
Rot. Bonds2

About 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one

5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one (PubChem CID 2750548) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
PubChem CID2750548
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
SMILESCC1(C)OC2(C)CCC1C(=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O3/c1-20(2)18-14-15-21(3,25-20)22(24-19(18)23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyHVDYOZGDLMDFIE-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
The IUPAC name of 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one (CID 2750548) is 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one is CC1(C)OC2(C)CCC1C(=O)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
The InChIKey is HVDYOZGDLMDFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-20(2)18-14-15-21(3,25-20)22(24-19(18)23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3.
What are the key properties of 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one has a molecular weight of 336.43 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 2750548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).