6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one

C22H33FO4 — CID 134925023

IUPAC6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
SMILESCC(C)(C)C(=O)CC(OC1CCCCO1)C(C)(F)COCc1ccccc1
InChIInChI=1S/C22H33FO4/c1-21(2,3)18(24)14-19(27-20-12-8-9-13-26-20)22(4,23)16-25-15-17-10-6-5-7-11-17/h5-7,10-11,19-20H,8-9,12-16H2,1-4H3
InChIKeyCJBMJUKZLPGCGN-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.85
Rot. Bonds9

About 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one

6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one (PubChem CID 134925023) has the molecular formula C22H33FO4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
PubChem CID134925023
Molecular FormulaC22H33FO4
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
SMILESCC(C)(C)C(=O)CC(OC1CCCCO1)C(C)(F)COCc1ccccc1
InChIInChI=1S/C22H33FO4/c1-21(2,3)18(24)14-19(27-20-12-8-9-13-26-20)22(4,23)16-25-15-17-10-6-5-7-11-17/h5-7,10-11,19-20H,8-9,12-16H2,1-4H3
InChIKeyCJBMJUKZLPGCGN-UHFFFAOYSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one with MolForge

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Related Compounds

2-Methoxy-3-(2-methylbut-3-en-2-yl)-6-phenyloxan-4-one
CID 168285589
Diisopropyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
CID 56724841
Diisopentyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
CID 2802917
Diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate
CID 570765
6-Fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-ol
CID 134875048
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
CID 10972824
(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one
CID 12027847
1,3-Dioxan-4-one, 6-methyl-2-phenyl-, (2R-cis)-
CID 13741786
6,8-Dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 72820101
cis-5-Levulinoyl-2-phenyl-1,3-dioxane
CID 69755858
(3S)-Benzyl-3-(2,4,6-tetra-O-pivaloyl-beta-D-glucopyranosyloxy)butanoate
CID 389868
3,11-Bis(4-fluorophenyl)-2,4,10,12-tetraoxadispiro[5.1.58.36]hexadecan-7-one
CID 2308179

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
The IUPAC name of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one (CID 134925023) is 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one.
What is the SMILES notation for 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
The canonical SMILES for 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one is CC(C)(C)C(=O)CC(OC1CCCCO1)C(C)(F)COCc1ccccc1.
What is the InChIKey of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
The InChIKey is CJBMJUKZLPGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO4/c1-21(2,3)18(24)14-19(27-20-12-8-9-13-26-20)22(4,23)16-25-15-17-10-6-5-7-11-17/h5-7,10-11,19-20H,8-9,12-16H2,1-4H3.
What are the key properties of 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one has a molecular weight of 380.50 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2,6-trimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one is sourced from PubChem (CID 134925023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).