[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate

C49H56O26 — CID 11105120

About [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11105120) has the molecular formula C49H56O26 and a molecular weight of 1060.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 11105120
• Molecular Formula: C49H56O26
• Molecular Weight: 1060.96 g/mol
• Exact Mass: 1060.31
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)OC(c2ccccc2)CC3=O)[C@H](OC2OC[C@@](COC3OC[C@@](COC(C)=O)(OC(C)=O)[C@H]3OC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C49H56O26/c1-23(50)60-18-38-40(66-26(4)53)41(67-27(5)54)42(45(72-38)70-33-15-36(65-25(3)52)39-34(59)17-35(71-37(39)16-33)32-13-11-10-12-14-32)73-47-44(69-29(7)56)49(22-64-47,75-31(9)58)21-63-46-43(68-28(6)55)48(20-62-46,74-30(8)57)19-61-24(2)51/h10-16,35,38,40-47H,17-22H2,1-9H3/t35?,38-,40-,41+,42-,43+,44+,45-,46?,47?,48-,49-/m1/s1
• InChIKey: QWPPVGIACKRLIX-ZVYWUUQJSA-N
• XLogP: 1.99
• TPSA: 318.38 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.96
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate (CID 11105120) is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)OC(c2ccccc2)CC3=O)[C@H](OC2OC[C@@](COC3OC[C@@](COC(C)=O)(OC(C)=O)[C@H]3OC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is QWPPVGIACKRLIX-ZVYWUUQJSA-N. The full InChI is InChI=1S/C49H56O26/c1-23(50)60-18-38-40(66-26(4)53)41(67-27(5)54)42(45(72-38)70-33-15-36(65-25(3)52)39-34(59)17-35(71-37(39)16-33)32-13-11-10-12-14-32)73-47-44(69-29(7)56)49(22-64-47,75-31(9)58)21-63-46-43(68-28(6)55)48(20-62-46,74-30(8)57)19-61-24(2)51/h10-16,35,38,40-47H,17-22H2,1-9H3/t35?,38-,40-,41+,42-,43+,44+,45-,46?,47?,48-,49-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1060.96 g/mol, XLogP of 1.99, 19 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[(5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-[(3R,4R)-3,4-diacetyloxy-4-[[(3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11105120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).