methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

C21H21F3O8 — CID 71074578

IUPACmethyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H21F3O8/c1-30-19(29)12-4-2-3-10(7-12)11-5-6-14(13(8-11)21(22,23)24)31-20-18(28)17(27)16(26)15(9-25)32-20/h2-8,15-18,20,25-28H,9H2,1H3/t15-,16+,17-,18+,20?/m0/s1
InChIKeyPEXUOFDLMMYTPD-BSNRQGGHSA-N
MW458.39 g/mol
LogP1.34
Rot. Bonds5

About methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (PubChem CID 71074578) has the molecular formula C21H21F3O8 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
PubChem CID71074578
Molecular FormulaC21H21F3O8
Molecular Weight458.39 g/mol
Exact Mass458.12
IUPAC Namemethyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H21F3O8/c1-30-19(29)12-4-2-3-10(7-12)11-5-6-14(13(8-11)21(22,23)24)31-20-18(28)17(27)16(26)15(9-25)32-20/h2-8,15-18,20,25-28H,9H2,1H3/t15-,16+,17-,18+,20?/m0/s1
InChIKeyPEXUOFDLMMYTPD-BSNRQGGHSA-N
XLogP1.34
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 57413591
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
CID 67111358
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
methyl 4-[4-chloro-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 118180539
methyl 4-[3-cyclopropyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71467365
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 155412739
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (CID 71074578) is methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is COC(=O)c1cccc(-c2ccc(OC3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The InChIKey is PEXUOFDLMMYTPD-BSNRQGGHSA-N. The full InChI is InChI=1S/C21H21F3O8/c1-30-19(29)12-4-2-3-10(7-12)11-5-6-14(13(8-11)21(22,23)24)31-20-18(28)17(27)16(26)15(9-25)32-20/h2-8,15-18,20,25-28H,9H2,1H3/t15-,16+,17-,18+,20?/m0/s1.
What are the key properties of methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 458.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 71074578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).