1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one

C22H30O2 — CID 173215554

IUPAC1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3C1CC2C3(C)C)c1ccccc1
InChIInChI=1S/C22H30O2/c1-4-8-15(14-9-6-5-7-10-14)11-19(23)21-16-12-18-20(24-21)13-17(16)22(18,2)3/h5-7,9-10,15-18,20-21H,4,8,11-13H2,1-3H3
InChIKeyDAPDGEMFTYOZPI-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.98
Rot. Bonds6

About 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one

1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one (PubChem CID 173215554) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
PubChem CID173215554
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3C1CC2C3(C)C)c1ccccc1
InChIInChI=1S/C22H30O2/c1-4-8-15(14-9-6-5-7-10-14)11-19(23)21-16-12-18-20(24-21)13-17(16)22(18,2)3/h5-7,9-10,15-18,20-21H,4,8,11-13H2,1-3H3
InChIKeyDAPDGEMFTYOZPI-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one (CID 173215554) is 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CC3C1CC2C3(C)C)c1ccccc1.
What is the InChIKey of 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The InChIKey is DAPDGEMFTYOZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-8-15(14-9-6-5-7-10-14)11-19(23)21-16-12-18-20(24-21)13-17(16)22(18,2)3/h5-7,9-10,15-18,20-21H,4,8,11-13H2,1-3H3.
What are the key properties of 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one has a molecular weight of 326.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 173215554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).