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

C20H26O2 — CID 91802580

IUPAC1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3CC2CC31)c1ccccc1
InChIInChI=1S/C20H26O2/c1-2-6-14(13-7-4-3-5-8-13)11-18(21)20-17-10-16-9-15(17)12-19(16)22-20/h3-5,7-8,14-17,19-20H,2,6,9-12H2,1H3
InChIKeyVBRXZIQKZHQQBR-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.34
Rot. Bonds6

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

1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one (PubChem CID 91802580) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
PubChem CID91802580
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3CC2CC31)c1ccccc1
InChIInChI=1S/C20H26O2/c1-2-6-14(13-7-4-3-5-8-13)11-18(21)20-17-10-16-9-15(17)12-19(16)22-20/h3-5,7-8,14-17,19-20H,2,6,9-12H2,1H3
InChIKeyVBRXZIQKZHQQBR-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-(Fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
CID 91184745
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
methyl 2-oxo-2-[(1R,2S,3R,4S)-3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21605491
Bicyclo[2.2.1]heptane-2-acetic acid, alpha-oxo-exo-3-(2-oxo-1-phenylethenyl)-, methyl ester
CID 626867
(3-Benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate
CID 14631357
[(3R,4R)-3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
CID 18608345
6-Methyl-1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylheptan-1-one
CID 91195871
1-(5,7-Dihexyl-2-oxabicyclo[2.2.2]octan-3-yl)-3-phenylhexan-1-one
CID 91330167
1-(4-Oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one
CID 91365248
1-(9,9-Dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
CID 91406055
2,2-Dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one
CID 91601310
1-(4-Oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one
CID 91804624

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one (CID 91802580) is 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CC3CC2CC31)c1ccccc1.
What is the InChIKey of 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The InChIKey is VBRXZIQKZHQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-2-6-14(13-7-4-3-5-8-13)11-18(21)20-17-10-16-9-15(17)12-19(16)22-20/h3-5,7-8,14-17,19-20H,2,6,9-12H2,1H3.
What are the key properties of 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one has a molecular weight of 298.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 91802580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).