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

C31H38N2O12 — CID 91546072

About 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

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 (PubChem CID 91546072) has the molecular formula C31H38N2O12 and a molecular weight of 630.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91546072
• Molecular Formula: C31H38N2O12
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.24
• IUPAC Name: 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
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(C=CCC(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H38N2O12/c1-16(2)26-23(14-22-12-10-21(11-13-22)8-7-9-25(38)39)30(33-32-26)45-31-29(43-20(6)37)28(42-19(5)36)27(41-18(4)35)24(44-31)15-40-17(3)34/h7-8,10-13,16,24,27-29,31H,9,14-15H2,1-6H3,(H,32,33)(H,38,39)/t24-,27-,28+,29-,31+/m1/s1
• InChIKey: XLGWASQCWGSZDT-RZDOQYSOSA-N
• XLogP: 3.07
• TPSA: 189.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(C=CCC(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 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?

The InChIKey is XLGWASQCWGSZDT-RZDOQYSOSA-N. The full InChI is InChI=1S/C31H38N2O12/c1-16(2)26-23(14-22-12-10-21(11-13-22)8-7-9-25(38)39)30(33-32-26)45-31-29(43-20(6)37)28(42-19(5)36)27(41-18(4)35)24(44-31)15-40-17(3)34/h7-8,10-13,16,24,27-29,31H,9,14-15H2,1-6H3,(H,32,33)(H,38,39)/t24-,27-,28+,29-,31+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 630.65 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91546072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).