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

C25H30N2O10 — CID 67335801

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C)c2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H30N2O10/c1-13-19(11-18-9-7-6-8-10-18)24(27-26-13)37-25-23(35-17(5)31)22(34-16(4)30)21(33-15(3)29)20(36-25)12-32-14(2)28/h6-10,20-23,25H,11-12H2,1-5H3,(H,26,27)/t20-,21-,22+,23-,25+/m1/s1
InChIKeyQTLYTGMEUIVCEQ-ABMICEGHSA-N
MW518.52 g/mol
LogP1.77
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 67335801) has the molecular formula C25H30N2O10 and a molecular weight of 518.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
PubChem CID67335801
Molecular FormulaC25H30N2O10
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C)c2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H30N2O10/c1-13-19(11-18-9-7-6-8-10-18)24(27-26-13)37-25-23(35-17(5)31)22(34-16(4)30)21(33-15(3)29)20(36-25)12-32-14(2)28/h6-10,20-23,25H,11-12H2,1-5H3,(H,26,27)/t20-,21-,22+,23-,25+/m1/s1
InChIKeyQTLYTGMEUIVCEQ-ABMICEGHSA-N
XLogP1.77
TPSA152.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
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)-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)-3,4,5-triacetyloxy-6-[[4-[(4-cyclobutyloxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 91000498
[(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-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90721740
[(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
4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enoic acid
CID 91546072
[(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
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 91553875
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
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
2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
CID 68535916

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C)c2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is QTLYTGMEUIVCEQ-ABMICEGHSA-N. The full InChI is InChI=1S/C25H30N2O10/c1-13-19(11-18-9-7-6-8-10-18)24(27-26-13)37-25-23(35-17(5)31)22(34-16(4)30)21(33-15(3)29)20(36-25)12-32-14(2)28/h6-10,20-23,25H,11-12H2,1-5H3,(H,26,27)/t20-,21-,22+,23-,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 518.52 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67335801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).