[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C26H29F3N2O11 — CID 68945468

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H29F3N2O11/c1-11-8-17(36)7-6-16(11)9-18-23(26(27,28)29)30-31-24(18)42-25-22(40-15(5)35)21(39-14(4)34)20(38-13(3)33)19(41-25)10-37-12(2)32/h6-8,19-22,25,36H,9-10H2,1-5H3,(H,30,31)/t19-,20+,21+,22-,25+/m1/s1
InChIKeyQUHMRSCOFUFDKB-HNTODFAGSA-N
MW602.52 g/mol
LogP2.50
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 68945468) has the molecular formula C26H29F3N2O11 and a molecular weight of 602.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID68945468
Molecular FormulaC26H29F3N2O11
Molecular Weight602.52 g/mol
Exact Mass602.17
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H29F3N2O11/c1-11-8-17(36)7-6-16(11)9-18-23(26(27,28)29)30-31-24(18)42-25-22(40-15(5)35)21(39-14(4)34)20(38-13(3)33)19(41-25)10-37-12(2)32/h6-8,19-22,25,36H,9-10H2,1-5H3,(H,30,31)/t19-,20+,21+,22-,25+/m1/s1
InChIKeyQUHMRSCOFUFDKB-HNTODFAGSA-N
XLogP2.50
TPSA172.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90721740
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 91553875
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68938067
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
CID 67335801
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 159134076
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68940048
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90943489
benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate
CID 68538194
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-[(2,5-dimethylphenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90919867
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 91000498
benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate
CID 68537685
[(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 163714083

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 68945468) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is QUHMRSCOFUFDKB-HNTODFAGSA-N. The full InChI is InChI=1S/C26H29F3N2O11/c1-11-8-17(36)7-6-16(11)9-18-23(26(27,28)29)30-31-24(18)42-25-22(40-15(5)35)21(39-14(4)34)20(38-13(3)33)19(41-25)10-37-12(2)32/h6-8,19-22,25,36H,9-10H2,1-5H3,(H,30,31)/t19-,20+,21+,22-,25+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 602.52 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68945468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).