1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

C44H60O24 — CID 162994167

About 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate (PubChem CID 162994167) has the molecular formula C44H60O24 and a molecular weight of 972.94 g/mol. Its IUPAC name is 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
• PubChem CID: 162994167
• Molecular Formula: C44H60O24
• Molecular Weight: 972.94 g/mol
• Exact Mass: 972.35
• IUPAC Name: 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@](CC(=O)OCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@H](OC(C)=O)[C@@H]1O
• InChI: InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3/t27-,28+,29-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,44-/m1/s1
• InChIKey: NPHDSQQCLBMKFW-KUMRIXGMSA-N
• XLogP: -3.04
• TPSA: 362.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.94
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The IUPAC name of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate (CID 162994167) is 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate.

What is the SMILES notation for 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The canonical SMILES for 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate is CC(=O)OC[C@H]1O[C@H](O[C@@](CC(=O)OCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@H](OC(C)=O)[C@@H]1O.

What is the InChIKey of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

The InChIKey is NPHDSQQCLBMKFW-KUMRIXGMSA-N. The full InChI is InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3/t27-,28+,29-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,44-/m1/s1.

What are the key properties of 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate?

1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate has a molecular weight of 972.94 g/mol, XLogP of -3.04, 20 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 162994167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).