[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C56H88O25 — CID 24750433

About [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24750433) has the molecular formula C56H88O25 and a molecular weight of 1161.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 24750433
• Molecular Formula: C56H88O25
• Molecular Weight: 1161.29 g/mol
• Exact Mass: 1160.56
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O[C@@H](O[C@H]3[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(C)=O)O[C@@H]3COC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)O1
• InChI: InChI=1S/C56H88O25/c1-27(57)67-24-31-23-32(70-28(2)58)37(71-29(3)59)42(73-31)77-38-36(78-47(63)53(11,12)13)34(26-69-46(62)52(8,9)10)75-44(40(38)80-49(65)55(17,18)19)76-35-33(25-68-45(61)51(5,6)7)74-43(72-30(4)60)41(81-50(66)56(20,21)22)39(35)79-48(64)54(14,15)16/h31-44H,23-26H2,1-22H3/t31-,32-,33+,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-/m0/s1
• InChIKey: GBTMEOBDFZLDCD-NKGFFNNGSA-N
• XLogP: 5.32
• TPSA: 309.15 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.29
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 24750433) is [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O[C@@H](O[C@H]3[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(C)=O)O[C@@H]3COC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)O1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GBTMEOBDFZLDCD-NKGFFNNGSA-N. The full InChI is InChI=1S/C56H88O25/c1-27(57)67-24-31-23-32(70-28(2)58)37(71-29(3)59)42(73-31)77-38-36(78-47(63)53(11,12)13)34(26-69-46(62)52(8,9)10)75-44(40(38)80-49(65)55(17,18)19)76-35-33(25-68-45(61)51(5,6)7)74-43(72-30(4)60)41(81-50(66)56(20,21)22)39(35)79-48(64)54(14,15)16/h31-44H,23-26H2,1-22H3/t31-,32-,33+,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1161.29 g/mol, XLogP of 5.32, 17 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-acetyloxy-3-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24750433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).