(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one

C29H30F2O4 — CID 70349602

IUPAC(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)c(OC[C@@H]2C[C@@H](O)CC(=O)O2)c(C(c2ccc(C)c(F)c2)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C29H30F2O4/c1-16-9-19(4)29(34-15-23-13-22(32)14-27(33)35-23)24(10-16)28(20-7-5-17(2)25(30)11-20)21-8-6-18(3)26(31)12-21/h5-12,22-23,28,32H,13-15H2,1-4H3/t22-,23+/m1/s1
InChIKeyFJZQMBBDDASTML-PKTZIBPZSA-N
MW480.55 g/mol
LogP5.82
Rot. Bonds6

About (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one (PubChem CID 70349602) has the molecular formula C29H30F2O4 and a molecular weight of 480.55 g/mol. Its IUPAC name is (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
PubChem CID70349602
Molecular FormulaC29H30F2O4
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)c(OC[C@@H]2C[C@@H](O)CC(=O)O2)c(C(c2ccc(C)c(F)c2)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C29H30F2O4/c1-16-9-19(4)29(34-15-23-13-22(32)14-27(33)35-23)24(10-16)28(20-7-5-17(2)25(30)11-20)21-8-6-18(3)26(31)12-21/h5-12,22-23,28,32H,13-15H2,1-4H3/t22-,23+/m1/s1
InChIKeyFJZQMBBDDASTML-PKTZIBPZSA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 15095033
(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349748
(4S,6S)-4-hydroxy-6-(triphenylsilyloxymethyl)oxan-2-one
CID 162995378
(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 172773879
5-[(3,5-difluoro-4-methylphenyl)-(3-fluoro-4-methylphenyl)methyl]-1,3-difluoro-2-methylbenzene
CID 153499802
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57016109
(3-ethylcyclopentyl)-(3-fluoro-4-methylphenyl)methanol
CID 107128518
2,3-dihydro-1H-inden-2-yl-(3-fluoro-4-methylphenyl)methanol
CID 107128521
1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine
CID 79190938
2-fluoro-4-[1-fluoro-2-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 86172887
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
CID 67708270

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one (CID 70349602) is (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one is Cc1cc(C)c(OC[C@@H]2C[C@@H](O)CC(=O)O2)c(C(c2ccc(C)c(F)c2)c2ccc(C)c(F)c2)c1.
What is the InChIKey of (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one?
The InChIKey is FJZQMBBDDASTML-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H30F2O4/c1-16-9-19(4)29(34-15-23-13-22(32)14-27(33)35-23)24(10-16)28(20-7-5-17(2)25(30)11-20)21-8-6-18(3)26(31)12-21/h5-12,22-23,28,32H,13-15H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one has a molecular weight of 480.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70349602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).