(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol

C24H36N2O4 — CID 167443329

IUPAC(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol
SMILESCc1c(Cc2ccc(OC(C)C)cc2)c(C[C@H]2C[C@@H](O)C[C@@H](CO)O2)nn1C(C)C
InChIInChI=1S/C24H36N2O4/c1-15(2)26-17(5)23(10-18-6-8-20(9-7-18)29-16(3)4)24(25-26)13-21-11-19(28)12-22(14-27)30-21/h6-9,15-16,19,21-22,27-28H,10-14H2,1-5H3/t19-,21-,22+/m1/s1
InChIKeyTUKNHLAOQFATQH-FCEUIQTBSA-N
MW416.56 g/mol
LogP3.59
Rot. Bonds8

About (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol

(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol (PubChem CID 167443329) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol
PubChem CID167443329
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol
SMILESCc1c(Cc2ccc(OC(C)C)cc2)c(C[C@H]2C[C@@H](O)C[C@@H](CO)O2)nn1C(C)C
InChIInChI=1S/C24H36N2O4/c1-15(2)26-17(5)23(10-18-6-8-20(9-7-18)29-16(3)4)24(25-26)13-21-11-19(28)12-22(14-27)30-21/h6-9,15-16,19,21-22,27-28H,10-14H2,1-5H3/t19-,21-,22+/m1/s1
InChIKeyTUKNHLAOQFATQH-FCEUIQTBSA-N
XLogP3.59
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol with MolForge

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Related Compounds

(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
(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
CID 143395732
propan-2-yl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 23543161
methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxymethyl]oxane-3-carboxylate
CID 90984986
ethyl [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 87573758
acetyl acetate;ethanol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol;scandium;tris(trifluoromethanesulfonic acid);[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 161007443
(2S,3R,4S,5S,6R)-2-[4-[dideuterio-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46840214
(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
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
CID 155031713
(2S,4S,6S)-2-[[hydroxy-(4-methoxyphenyl)methoxy]methyl]-6-(hydroxymethyl)oxan-4-ol
CID 167261885
[(2R,3S,4R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl methyl carbonate
CID 142823033

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol?
The IUPAC name of (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol (CID 167443329) is (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol.
What is the SMILES notation for (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol?
The canonical SMILES for (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol is Cc1c(Cc2ccc(OC(C)C)cc2)c(C[C@H]2C[C@@H](O)C[C@@H](CO)O2)nn1C(C)C.
What is the InChIKey of (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol?
The InChIKey is TUKNHLAOQFATQH-FCEUIQTBSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-15(2)26-17(5)23(10-18-6-8-20(9-7-18)29-16(3)4)24(25-26)13-21-11-19(28)12-22(14-27)30-21/h6-9,15-16,19,21-22,27-28H,10-14H2,1-5H3/t19-,21-,22+/m1/s1.
What are the key properties of (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol?
(2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol has a molecular weight of 416.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2-(hydroxymethyl)-6-[[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]methyl]oxan-4-ol is sourced from PubChem (CID 167443329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).