[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate

C28H36N2O9 — CID 141224179

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nc(C(C)(C)C)cc2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H36N2O9/c1-16(31)35-15-22-24(36-17(2)32)25(37-18(3)33)26(38-19(4)34)27(39-22)30-21(13-20-11-9-8-10-12-20)14-23(29-30)28(5,6)7/h8-12,14,22,24-27H,13,15H2,1-7H3/t22-,24-,25+,26-,27-/m1/s1
InChIKeyXTOCALMLZBPUBR-UIKHAHSZSA-N
MW544.60 g/mol
LogP3.03
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 141224179) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
PubChem CID141224179
Molecular FormulaC28H36N2O9
Molecular Weight544.60 g/mol
Exact Mass544.24
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nc(C(C)(C)C)cc2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H36N2O9/c1-16(31)35-15-22-24(36-17(2)32)25(37-18(3)33)26(38-19(4)34)27(39-22)30-21(13-20-11-9-8-10-12-20)14-23(29-30)28(5,6)7/h8-12,14,22,24-27H,13,15H2,1-7H3/t22-,24-,25+,26-,27-/m1/s1
InChIKeyXTOCALMLZBPUBR-UIKHAHSZSA-N
XLogP3.03
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
CID 102473011
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(4-methoxyphenyl)methyl]-3-phenyl-6-sulfanylidene-1,2,4-triazin-1-yl]oxan-2-yl]methyl acetate
CID 14540128
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
CID 16664073
[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate
CID 4979471
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate
CID 139156671
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-3-phenyl-6-sulfanylidene-1,2,4-triazin-1-yl]oxan-2-yl]methyl acetate
CID 94844012
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816687
[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
CID 595511
[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816343
[(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,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate (CID 141224179) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nc(C(C)(C)C)cc2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is XTOCALMLZBPUBR-UIKHAHSZSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-16(31)35-15-22-24(36-17(2)32)25(37-18(3)33)26(38-19(4)34)27(39-22)30-21(13-20-11-9-8-10-12-20)14-23(29-30)28(5,6)7/h8-12,14,22,24-27H,13,15H2,1-7H3/t22-,24-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 544.60 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 141224179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).