1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one

C21H28O2 — CID 91365248

IUPAC1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3CCC2CC31)c1ccccc1
InChIInChI=1S/C21H28O2/c1-2-6-15(14-7-4-3-5-8-14)12-19(22)21-18-11-17-10-9-16(18)13-20(17)23-21/h3-5,7-8,15-18,20-21H,2,6,9-13H2,1H3
InChIKeyHUXBDRNWQXWEAT-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.73
Rot. Bonds6

About 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one

1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one (PubChem CID 91365248) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one
PubChem CID91365248
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3CCC2CC31)c1ccccc1
InChIInChI=1S/C21H28O2/c1-2-6-15(14-7-4-3-5-8-14)12-19(22)21-18-11-17-10-9-16(18)13-20(17)23-21/h3-5,7-8,15-18,20-21H,2,6,9-13H2,1H3
InChIKeyHUXBDRNWQXWEAT-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methoxy-4-phenylcyclohexan-1-one
CID 19030151
1-[5-[3-Fluoro-2-methyl-4-(4-pentylcyclohexyl)phenyl]oxan-2-yl]ethanone
CID 89866188
1-[5-[4-[(E)-2-(3-fluoro-2,4-dimethylphenyl)ethenyl]cyclohexyl]oxan-2-yl]ethanone
CID 89866256
1-[5-[4-[(E)-2-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl]oxan-2-yl]ethanone
CID 89869344
1-[6-(1,1,2,2,2-Pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
CID 91165289
1-[6-(Fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
CID 91184745
9-[3-[4-(2-Fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one
CID 118562483
1-[5-[4-(4-Fluorophenyl)cyclohexyl]oxan-2-yl]ethanone
CID 145191840
(1R,4R,7S)-5-iodo-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one
CID 101957975
(3R,3'R)-3'-phenylspiro[1,4-dihydronaphthalene-3,2'-oxane]-2-one
CID 134957797
2-Methoxy-6-phenylcyclohexan-1-one
CID 135067102
(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one
CID 138971843

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one (CID 91365248) is 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CC3CCC2CC31)c1ccccc1.
What is the InChIKey of 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one?
The InChIKey is HUXBDRNWQXWEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-2-6-15(14-7-4-3-5-8-14)12-19(22)21-18-11-17-10-9-16(18)13-20(17)23-21/h3-5,7-8,15-18,20-21H,2,6,9-13H2,1H3.
What are the key properties of 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one?
1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one has a molecular weight of 312.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxatricyclo[4.4.0.03,8]decan-5-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 91365248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).