1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one

C20H26O2 — CID 91804624

IUPAC1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3CC2C1C3)c1ccccc1
InChIInChI=1S/C20H26O2/c1-2-6-15(14-7-4-3-5-8-14)12-18(21)20-17-10-13-9-16(17)19(11-13)22-20/h3-5,7-8,13,15-17,19-20H,2,6,9-12H2,1H3
InChIKeyYFACQWVCSUVJKZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one

1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one (PubChem CID 91804624) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one
PubChem CID91804624
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3CC2C1C3)c1ccccc1
InChIInChI=1S/C20H26O2/c1-2-6-15(14-7-4-3-5-8-14)12-18(21)20-17-10-13-9-16(17)19(11-13)22-20/h3-5,7-8,13,15-17,19-20H,2,6,9-12H2,1H3
InChIKeyYFACQWVCSUVJKZ-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

6-Methyl-1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylheptan-1-one
CID 91195871
1-(4-Oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
CID 91802580
(2S,5'R)-4-propylspiro[1,3-dihydroindene-2,3'-6-oxabicyclo[3.2.0]heptane]-4'-one
CID 138514731
1-(9,9-Dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
CID 173215554
(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10982700
(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 15882008
2-Ethoxy-5-methyl-3-(2-phenylethyl)cyclopentan-1-one
CID 21597125
phenyl-[(1R,2R,4R,6R,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]methanone
CID 21635642
(1R,3R,6R,7R,9R)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 21673025
(1R,3R,6R,7R,10R)-8-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 23651347
9-Methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 44726285
2-Ethoxy-2,5-dimethyl-3-(2-phenylethyl)cyclopentan-1-one
CID 71416088

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one (CID 91804624) is 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CC3CC2C1C3)c1ccccc1.
What is the InChIKey of 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one?
The InChIKey is YFACQWVCSUVJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-2-6-15(14-7-4-3-5-8-14)12-18(21)20-17-10-13-9-16(17)19(11-13)22-20/h3-5,7-8,13,15-17,19-20H,2,6,9-12H2,1H3.
What are the key properties of 1-(4-oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one?
1-(4-oxatricyclo[4.2.1.03,7]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[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 91804624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).