[(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C49H64O26 — CID 89375007

About [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 89375007) has the molecular formula C49H64O26 and a molecular weight of 1069.02 g/mol. Its IUPAC name is [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 89375007
• Molecular Formula: C49H64O26
• Molecular Weight: 1069.02 g/mol
• Exact Mass: 1068.37
• IUPAC Name: [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC=CC(O[C@@H]2OC(C)[C@@H](OC(C)=O)C(OCc3ccccc3)[C@@H]2OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC1OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C49H64O26/c1-22-37(65-26(5)52)41(62-19-33-15-13-12-14-16-33)44(70-31(10)57)47(63-22)72-34-17-18-59-35(20-60-24(3)50)39(34)74-49-46(43(69-30(9)56)40(67-28(7)54)36(73-49)21-61-25(4)51)75-48-45(71-32(11)58)42(68-29(8)55)38(23(2)64-48)66-27(6)53/h12-18,22-23,34-49H,19-21H2,1-11H3/t22?,23?,34?,35?,36?,37-,38-,39+,40+,41?,42?,43+,44+,45-,46?,47+,48?,49+/m1/s1
• InChIKey: QPXHCBZSQDMPCI-XZTQSTEPSA-N
• XLogP: 1.50
• TPSA: 310.54 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.02
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 89375007) is [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC=CC(O[C@@H]2OC(C)[C@@H](OC(C)=O)C(OCc3ccccc3)[C@@H]2OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC1OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is QPXHCBZSQDMPCI-XZTQSTEPSA-N. The full InChI is InChI=1S/C49H64O26/c1-22-37(65-26(5)52)41(62-19-33-15-13-12-14-16-33)44(70-31(10)57)47(63-22)72-34-17-18-59-35(20-60-24(3)50)39(34)74-49-46(43(69-30(9)56)40(67-28(7)54)36(73-49)21-61-25(4)51)75-48-45(71-32(11)58)42(68-29(8)55)38(23(2)64-48)66-27(6)53/h12-18,22-23,34-49H,19-21H2,1-11H3/t22?,23?,34?,35?,36?,37-,38-,39+,40+,41?,42?,43+,44+,45-,46?,47+,48?,49+/m1/s1.

What are the key properties of [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

[(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 1069.02 g/mol, XLogP of 1.50, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 89375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).