(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one

C28H35FO5 — CID 70349748

IUPAC(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1cccc(C(CCOc2ccc(F)cc2)C2CCCCC2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H35FO5/c1-19-6-5-9-26(28(19)33-18-24-16-22(30)17-27(31)34-24)25(20-7-3-2-4-8-20)14-15-32-23-12-10-21(29)11-13-23/h5-6,9-13,20,22,24-25,30H,2-4,7-8,14-18H2,1H3/t22-,24+,25?/m1/s1
InChIKeyCYDJTJDHXYPTMH-JNLGJKASSA-N
MW470.58 g/mol
LogP5.71
Rot. Bonds9

About (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one (PubChem CID 70349748) has the molecular formula C28H35FO5 and a molecular weight of 470.58 g/mol. Its IUPAC name is (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
PubChem CID70349748
Molecular FormulaC28H35FO5
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1cccc(C(CCOc2ccc(F)cc2)C2CCCCC2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H35FO5/c1-19-6-5-9-26(28(19)33-18-24-16-22(30)17-27(31)34-24)25(20-7-3-2-4-8-20)14-15-32-23-12-10-21(29)11-13-23/h5-6,9-13,20,22,24-25,30H,2-4,7-8,14-18H2,1H3/t22-,24+,25?/m1/s1
InChIKeyCYDJTJDHXYPTMH-JNLGJKASSA-N
XLogP5.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one with MolForge

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Related Compounds

6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349749
(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 15095033
(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349602
(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349923
(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
CID 71451000
(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304244
ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
CID 11482939
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one
CID 131843859
2-(cyclohexylmethoxy)-1-fluoro-3-methylbenzene
CID 59117163
N-[2-(4-fluorophenoxy)ethyl]cyclohexanamine
CID 46835310
(4S,6S)-4-hydroxy-6-(triphenylsilyloxymethyl)oxan-2-one
CID 162995378
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one (CID 70349748) is (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one is Cc1cccc(C(CCOc2ccc(F)cc2)C2CCCCC2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The InChIKey is CYDJTJDHXYPTMH-JNLGJKASSA-N. The full InChI is InChI=1S/C28H35FO5/c1-19-6-5-9-26(28(19)33-18-24-16-22(30)17-27(31)34-24)25(20-7-3-2-4-8-20)14-15-32-23-12-10-21(29)11-13-23/h5-6,9-13,20,22,24-25,30H,2-4,7-8,14-18H2,1H3/t22-,24+,25?/m1/s1.
What are the key properties of (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one has a molecular weight of 470.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70349748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).