[(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

C36H44N2O11 — CID 90919867

About [(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

[(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 (PubChem CID 90919867) has the molecular formula C36H44N2O11 and a molecular weight of 680.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 90919867
• Molecular Formula: C36H44N2O11
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.29
• IUPAC Name: [(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
• SMILES: CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(C)C)c2Cc2ccccc2OCc2cc(C)ccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H44N2O11/c1-19(2)31-28(16-26-11-9-10-12-29(26)44-17-27-15-20(3)13-14-21(27)4)35(38-37-31)49-36-34(47-25(8)42)33(46-24(7)41)32(45-23(6)40)30(48-36)18-43-22(5)39/h9-15,19,30,32-34,36H,16-18H2,1-8H3,(H,37,38)/t30-,32-,33+,34-,36?/m1/s1
• InChIKey: GVAIQNYXUXPSRF-AOOQTOLUSA-N
• XLogP: 4.78
• TPSA: 161.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(C)C)c2Cc2ccccc2OCc2cc(C)ccc2C)[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-[(2,5-dimethylphenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is GVAIQNYXUXPSRF-AOOQTOLUSA-N. The full InChI is InChI=1S/C36H44N2O11/c1-19(2)31-28(16-26-11-9-10-12-29(26)44-17-27-15-20(3)13-14-21(27)4)35(38-37-31)49-36-34(47-25(8)42)33(46-24(7)41)32(45-23(6)40)30(48-36)18-43-22(5)39/h9-15,19,30,32-34,36H,16-18H2,1-8H3,(H,37,38)/t30-,32-,33+,34-,36?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 680.75 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 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-[[2-[(2,5-dimethylphenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90919867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).