[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate

C33H38N2O10 — CID 91571634

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C33H38N2O10/c1-7-24-13-15-25(16-14-24)17-27-19(2)35(26-11-9-8-10-12-26)34-32(27)45-33-31(43-23(6)39)30(42-22(5)38)29(41-21(4)37)28(44-33)18-40-20(3)36/h8-16,28-31,33H,7,17-18H2,1-6H3/t28-,29-,30+,31-,33?/m1/s1
InChIKeyLAEDQNRCDDNFJJ-PTIDGSBYSA-N
MW622.67 g/mol
LogP3.80
Rot. Bonds11

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91571634) has the molecular formula C33H38N2O10 and a molecular weight of 622.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID91571634
Molecular FormulaC33H38N2O10
Molecular Weight622.67 g/mol
Exact Mass622.25
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C33H38N2O10/c1-7-24-13-15-25(16-14-24)17-27-19(2)35(26-11-9-8-10-12-26)34-32(27)45-33-31(43-23(6)39)30(42-22(5)38)29(41-21(4)37)28(44-33)18-40-20(3)36/h8-16,28-31,33H,7,17-18H2,1-6H3/t28-,29-,30+,31-,33?/m1/s1
InChIKeyLAEDQNRCDDNFJJ-PTIDGSBYSA-N
XLogP3.80
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275
[(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
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate
CID 102078215
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (CID 91571634) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is CCc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LAEDQNRCDDNFJJ-PTIDGSBYSA-N. The full InChI is InChI=1S/C33H38N2O10/c1-7-24-13-15-25(16-14-24)17-27-19(2)35(26-11-9-8-10-12-26)34-32(27)45-33-31(43-23(6)39)30(42-22(5)38)29(41-21(4)37)28(44-33)18-40-20(3)36/h8-16,28-31,33H,7,17-18H2,1-6H3/t28-,29-,30+,31-,33?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 622.67 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91571634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).