[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C32H44N2O14S — CID 159134076

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCOS(C)(=O)=O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44N2O14S/c1-17(2)27-25(15-23-10-11-24(14-18(23)3)41-12-9-13-43-49(8,39)40)31(34-33-27)48-32-30(46-22(7)38)29(45-21(6)37)28(44-20(5)36)26(47-32)16-42-19(4)35/h10-11,14,17,26,28-30,32H,9,12-13,15-16H2,1-8H3,(H,33,34)/t26-,28-,29+,30-,32?/m1/s1
InChIKeyKHGIMTAOXHDITJ-IQIYTOFBSA-N
MW712.77 g/mol
LogP2.64
Rot. Bonds16

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 159134076) has the molecular formula C32H44N2O14S and a molecular weight of 712.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID159134076
Molecular FormulaC32H44N2O14S
Molecular Weight712.77 g/mol
Exact Mass712.25
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCOS(C)(=O)=O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44N2O14S/c1-17(2)27-25(15-23-10-11-24(14-18(23)3)41-12-9-13-43-49(8,39)40)31(34-33-27)48-32-30(46-22(7)38)29(45-21(6)37)28(44-20(5)36)26(47-32)16-42-19(4)35/h10-11,14,17,26,28-30,32H,9,12-13,15-16H2,1-8H3,(H,33,34)/t26-,28-,29+,30-,32?/m1/s1
InChIKeyKHGIMTAOXHDITJ-IQIYTOFBSA-N
XLogP2.64
TPSA204.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.77
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68938067
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68940048
benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate
CID 68538194
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(2-methylsulfonyloxyethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87630067
benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate
CID 68537685
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 86633228
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87490190
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68943207
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-[(2,5-dimethylphenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90919867
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-hydroxy-2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68945468
[(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 163714083
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 159134076) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCOS(C)(=O)=O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is KHGIMTAOXHDITJ-IQIYTOFBSA-N. The full InChI is InChI=1S/C32H44N2O14S/c1-17(2)27-25(15-23-10-11-24(14-18(23)3)41-12-9-13-43-49(8,39)40)31(34-33-27)48-32-30(46-22(7)38)29(45-21(6)37)28(44-20(5)36)26(47-32)16-42-19(4)35/h10-11,14,17,26,28-30,32H,9,12-13,15-16H2,1-8H3,(H,33,34)/t26-,28-,29+,30-,32?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 712.77 g/mol, XLogP of 2.64, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-(3-methylsulfonyloxypropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 159134076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).