(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol

C24H30F4N2O7 — CID 89274227

IUPAC(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol
SMILESCc1c(Cc2ccc(OC(F)(F)C(F)F)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)nn1C1CCOC1
InChIInChI=1S/C24H30F4N2O7/c1-12-18(10-31)35-22(20(33)19(12)32)36-21-17(13(2)30(29-21)15-7-8-34-11-15)9-14-3-5-16(6-4-14)37-24(27,28)23(25)26/h3-6,12,15,18-20,22-23,31-33H,7-11H2,1-2H3/t12-,15?,18-,19+,20-,22+/m1/s1
InChIKeyBHBFEMFNRREVMI-ZHGJTHDPSA-N
MW534.50 g/mol
LogP2.43
Rot. Bonds9

About (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol

(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol (PubChem CID 89274227) has the molecular formula C24H30F4N2O7 and a molecular weight of 534.50 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol
PubChem CID89274227
Molecular FormulaC24H30F4N2O7
Molecular Weight534.50 g/mol
Exact Mass534.20
IUPAC Name(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol
SMILESCc1c(Cc2ccc(OC(F)(F)C(F)F)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)nn1C1CCOC1
InChIInChI=1S/C24H30F4N2O7/c1-12-18(10-31)35-22(20(33)19(12)32)36-21-17(13(2)30(29-21)15-7-8-34-11-15)9-14-3-5-16(6-4-14)37-24(27,28)23(25)26/h3-6,12,15,18-20,22-23,31-33H,7-11H2,1-2H3/t12-,15?,18-,19+,20-,22+/m1/s1
InChIKeyBHBFEMFNRREVMI-ZHGJTHDPSA-N
XLogP2.43
TPSA115.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6R)-2-[4-[(4-cyclopropylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71029815
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 11442890
ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 59713376
(2S,3R,4S,5S,6R)-2-[1-cyclopentyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10228778
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182
2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533885
(2S,3R,4S,5S,6R)-2-[4-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11294111
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11341115
(2S,3R,4S,5S,6R)-2-[4-[[4-(2-deuteriopropan-2-yloxy)phenyl]methyl]-1-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-(trideuteriomethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46842213
(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87328169
(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11271394
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10297005

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol (CID 89274227) is (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol is Cc1c(Cc2ccc(OC(F)(F)C(F)F)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)nn1C1CCOC1.
What is the InChIKey of (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol?
The InChIKey is BHBFEMFNRREVMI-ZHGJTHDPSA-N. The full InChI is InChI=1S/C24H30F4N2O7/c1-12-18(10-31)35-22(20(33)19(12)32)36-21-17(13(2)30(29-21)15-7-8-34-11-15)9-14-3-5-16(6-4-14)37-24(27,28)23(25)26/h3-6,12,15,18-20,22-23,31-33H,7-11H2,1-2H3/t12-,15?,18-,19+,20-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol?
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol has a molecular weight of 534.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-methyl-2-[5-methyl-1-(oxolan-3-yl)-4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrazol-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 89274227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).