[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate

C24H25F5O8 — CID 70986926

IUPAC[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(OC(F)(F)F)c(Cc3ccc(OC)cc3)c2)C(O)C(O)C1(F)F
InChIInChI=1S/C24H25F5O8/c1-3-34-22(32)35-12-18-23(25,26)21(31)19(30)20(36-18)14-6-9-17(37-24(27,28)29)15(11-14)10-13-4-7-16(33-2)8-5-13/h4-9,11,18-21,30-31H,3,10,12H2,1-2H3
InChIKeyJYLRTNNFDCIIDS-UHFFFAOYSA-N
MW536.45 g/mol
LogP4.15
Rot. Bonds8

About [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate

[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate (PubChem CID 70986926) has the molecular formula C24H25F5O8 and a molecular weight of 536.45 g/mol. Its IUPAC name is [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate
PubChem CID70986926
Molecular FormulaC24H25F5O8
Molecular Weight536.45 g/mol
Exact Mass536.15
IUPAC Name[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(OC(F)(F)F)c(Cc3ccc(OC)cc3)c2)C(O)C(O)C1(F)F
InChIInChI=1S/C24H25F5O8/c1-3-34-22(32)35-12-18-23(25,26)21(31)19(30)20(36-18)14-6-9-17(37-24(27,28)29)15(11-14)10-13-4-7-16(33-2)8-5-13/h4-9,11,18-21,30-31H,3,10,12H2,1-2H3
InChIKeyJYLRTNNFDCIIDS-UHFFFAOYSA-N
XLogP4.15
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol
CID 70986881
[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate
CID 70986864
6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol
CID 143847503
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
CID 58178539
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
sodium;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl carbonate;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dimethyloxan-2-yl]methyl carbonate;5-fluoro-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;methanolate
CID 158135687
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 158448449
2-[4-chloro-3-[(4-chlorophenyl)methyl]phenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 70986868
ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate
CID 58178542

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate?
The IUPAC name of [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate (CID 70986926) is [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1OC(c2ccc(OC(F)(F)F)c(Cc3ccc(OC)cc3)c2)C(O)C(O)C1(F)F.
What is the InChIKey of [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate?
The InChIKey is JYLRTNNFDCIIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5O8/c1-3-34-22(32)35-12-18-23(25,26)21(31)19(30)20(36-18)14-6-9-17(37-24(27,28)29)15(11-14)10-13-4-7-16(33-2)8-5-13/h4-9,11,18-21,30-31H,3,10,12H2,1-2H3.
What are the key properties of [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate?
[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate has a molecular weight of 536.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 70986926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).