[(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C50H70O30 — CID 161248256

About [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 161248256) has the molecular formula C50H70O30 and a molecular weight of 1151.08 g/mol. Its IUPAC name is [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 161248256
• Molecular Formula: C50H70O30
• Molecular Weight: 1151.08 g/mol
• Exact Mass: 1150.40
• IUPAC Name: [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@H]([C@H]3OC(COC(C)=O)[C@@H](O[C@H]4OC(CC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C4OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H70O30/c1-15-31-35(65-21(5)53)41(69-25(9)57)47(73-29(13)61)49(77-31)79-37-33(17-63-19(3)51)75-45(43(71-27(11)59)39(37)67-23(7)55)46-44(72-28(12)60)40(68-24(8)56)38(34(76-46)18-64-20(4)52)80-50-48(74-30(14)62)42(70-26(10)58)36(66-22(6)54)32(16-2)78-50/h31-50H,15-18H2,1-14H3/t31?,32?,33?,34?,35-,36-,37-,38-,39+,40+,41+,42+,43?,44?,45+,46+,47?,48?,49-,50-/m1/s1
• InChIKey: BKWZXXLZPVLUGL-XJRGAEIASA-N
• XLogP: 0.00
• TPSA: 370.98 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.08
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	0
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 [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 161248256) is [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@H]([C@H]3OC(COC(C)=O)[C@@H](O[C@H]4OC(CC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C4OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BKWZXXLZPVLUGL-XJRGAEIASA-N. The full InChI is InChI=1S/C50H70O30/c1-15-31-35(65-21(5)53)41(69-25(9)57)47(73-29(13)61)49(77-31)79-37-33(17-63-19(3)51)75-45(43(71-27(11)59)39(37)67-23(7)55)46-44(72-28(12)60)40(68-24(8)56)38(34(76-46)18-64-20(4)52)80-50-48(74-30(14)62)42(70-26(10)58)36(66-22(6)54)32(16-2)78-50/h31-50H,15-18H2,1-14H3/t31?,32?,33?,34?,35-,36-,37-,38-,39+,40+,41+,42+,43?,44?,45+,46+,47?,48?,49-,50-/m1/s1.

What are the key properties of [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1151.08 g/mol, XLogP of 0.00, 21 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 161248256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).