[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate

C25H31FO9 — CID 68986308

IUPAC[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
SMILESCCOc1ccc(Cc2c(F)cc(COC(C)=O)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H31FO9/c1-4-32-17-7-5-15(6-8-17)9-18-19(26)10-16(12-33-14(3)28)11-20(18)34-25-23(31)21(29)22(30)24(35-25)13(2)27/h5-8,10-11,13,21-25,27,29-31H,4,9,12H2,1-3H3/t13-,21+,22+,23-,24-,25-/m1/s1
InChIKeySOLAVTLFMAPHTQ-JPVDBADHSA-N
MW494.51 g/mol
LogP1.45
Rot. Bonds9

About [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate

[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate (PubChem CID 68986308) has the molecular formula C25H31FO9 and a molecular weight of 494.51 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
PubChem CID68986308
Molecular FormulaC25H31FO9
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
SMILESCCOc1ccc(Cc2c(F)cc(COC(C)=O)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H31FO9/c1-4-32-17-7-5-15(6-8-17)9-18-19(26)10-16(12-33-14(3)28)11-20(18)34-25-23(31)21(29)22(30)24(35-25)13(2)27/h5-8,10-11,13,21-25,27,29-31H,4,9,12H2,1-3H3/t13-,21+,22+,23-,24-,25-/m1/s1
InChIKeySOLAVTLFMAPHTQ-JPVDBADHSA-N
XLogP1.45
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate with MolForge

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Related Compounds

[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986421
(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
CID 25056970
[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate
CID 68985644
(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984223
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[(4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]oxane-3,4,5-triol
CID 68984332
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 50939021
(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984374
[4-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68988840
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate
CID 68990563
[4-[(4-ethylphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68987644
(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
CID 68984912
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 68986264

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate (CID 68986308) is [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate is CCOc1ccc(Cc2c(F)cc(COC(C)=O)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
The InChIKey is SOLAVTLFMAPHTQ-JPVDBADHSA-N. The full InChI is InChI=1S/C25H31FO9/c1-4-32-17-7-5-15(6-8-17)9-18-19(26)10-16(12-33-14(3)28)11-20(18)34-25-23(31)21(29)22(30)24(35-25)13(2)27/h5-8,10-11,13,21-25,27,29-31H,4,9,12H2,1-3H3/t13-,21+,22+,23-,24-,25-/m1/s1.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate has a molecular weight of 494.51 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate is sourced from PubChem (CID 68986308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).