[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate

C42H60O30 — CID 91849922

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 91849922) has the molecular formula C42H60O30 and a molecular weight of 1044.91 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 91849922
• Molecular Formula: C42H60O30
• Molecular Weight: 1044.91 g/mol
• Exact Mass: 1044.32
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H60O30/c1-14(43)57-11-24-31(61-17(4)46)35(64-20(7)49)28(53)40(68-24)60-10-23-27(52)34(71-41-29(54)36(65-21(8)50)32(62-18(5)47)25(69-41)12-58-15(2)44)38(39(56)67-23)72-42-30(55)37(66-22(9)51)33(63-19(6)48)26(70-42)13-59-16(3)45/h23-42,52-56H,10-13H2,1-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+/m1/s1
• InChIKey: HGSKHOCFEMODMG-PJXZQNGYSA-N
• XLogP: -4.61
• TPSA: 402.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.91
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate (CID 91849922) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is HGSKHOCFEMODMG-PJXZQNGYSA-N. The full InChI is InChI=1S/C42H60O30/c1-14(43)57-11-24-31(61-17(4)46)35(64-20(7)49)28(53)40(68-24)60-10-23-27(52)34(71-41-29(54)36(65-21(8)50)32(62-18(5)47)25(69-41)12-58-15(2)44)38(39(56)67-23)72-42-30(55)37(66-22(9)51)33(63-19(6)48)26(70-42)13-59-16(3)45/h23-42,52-56H,10-13H2,1-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 1044.91 g/mol, XLogP of -4.61, 19 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-bis[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy]-3,6-dihydroxyoxan-2-yl]methoxy]-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91849922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).