[(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

C30H40N2O13S — CID 87630067

About [(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

[(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 (PubChem CID 87630067) has the molecular formula C30H40N2O13S and a molecular weight of 668.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 87630067
• Molecular Formula: C30H40N2O13S
• Molecular Weight: 668.72 g/mol
• Exact Mass: 668.23
• IUPAC Name: [(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
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(CCOS(C)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H40N2O13S/c1-16(2)25-23(14-22-10-8-21(9-11-22)12-13-40-46(7,37)38)29(32-31-25)45-30-28(43-20(6)36)27(42-19(5)35)26(41-18(4)34)24(44-30)15-39-17(3)33/h8-11,16,24,26-28,30H,12-15H2,1-7H3,(H,31,32)/t24-,26-,27+,28-,30+/m1/s1
• InChIKey: FGJUBMNFVGDFNS-JGALVPIPSA-N
• XLogP: 2.10
• TPSA: 195.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.72
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(CCOS(C)(=O)=O)cc2)[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-[[4-(2-methylsulfonyloxyethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is FGJUBMNFVGDFNS-JGALVPIPSA-N. The full InChI is InChI=1S/C30H40N2O13S/c1-16(2)25-23(14-22-10-8-21(9-11-22)12-13-40-46(7,37)38)29(32-31-25)45-30-28(43-20(6)36)27(42-19(5)35)26(41-18(4)34)24(44-30)15-39-17(3)33/h8-11,16,24,26-28,30H,12-15H2,1-7H3,(H,31,32)/t24-,26-,27+,28-,30+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 668.72 g/mol, XLogP of 2.10, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 87630067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).