[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate

C28H41FN2O10 — CID 87571930

IUPAC[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate
SMILESCCCCCCOC(=O)OC[C@H]1O[C@@](O)(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H41FN2O10/c1-6-7-8-9-12-38-27(35)39-15-22-23(32)24(33)25(34)28(36,40-22)41-26-20(17(4)31(30-26)16(2)3)13-18-10-11-19(37-5)14-21(18)29/h10-11,14,16,22-25,32-34,36H,6-9,12-13,15H2,1-5H3/t22-,23-,24+,25-,28-/m1/s1
InChIKeyWBSJUCXUQCZNPG-ZJNQJMOLSA-N
MW584.64 g/mol
LogP2.75
Rot. Bonds13

About [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate

[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate (PubChem CID 87571930) has the molecular formula C28H41FN2O10 and a molecular weight of 584.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate
PubChem CID87571930
Molecular FormulaC28H41FN2O10
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Name[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate
SMILESCCCCCCOC(=O)OC[C@H]1O[C@@](O)(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H41FN2O10/c1-6-7-8-9-12-38-27(35)39-15-22-23(32)24(33)25(34)28(36,40-22)41-26-20(17(4)31(30-26)16(2)3)13-18-10-11-19(37-5)14-21(18)29/h10-11,14,16,22-25,32-34,36H,6-9,12-13,15H2,1-5H3/t22-,23-,24+,25-,28-/m1/s1
InChIKeyWBSJUCXUQCZNPG-ZJNQJMOLSA-N
XLogP2.75
TPSA161.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
(2R,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67259312
(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86648925
(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide
CID 167712761
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 15981306
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87572240
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate;methyl carbonochloridate
CID 159348821
(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
[(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
ethane;[(6S)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl methyl carbonate
CID 142139339

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate (CID 87571930) is [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate is CCCCCCOC(=O)OC[C@H]1O[C@@](O)(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)cc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate?
The InChIKey is WBSJUCXUQCZNPG-ZJNQJMOLSA-N. The full InChI is InChI=1S/C28H41FN2O10/c1-6-7-8-9-12-38-27(35)39-15-22-23(32)24(33)25(34)28(36,40-22)41-26-20(17(4)31(30-26)16(2)3)13-18-10-11-19(37-5)14-21(18)29/h10-11,14,16,22-25,32-34,36H,6-9,12-13,15H2,1-5H3/t22-,23-,24+,25-,28-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate?
[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate has a molecular weight of 584.64 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate is sourced from PubChem (CID 87571930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).