[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

C60H76O25 — CID 134831063

About [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134831063) has the molecular formula C60H76O25 and a molecular weight of 1197.24 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 134831063
• Molecular Formula: C60H76O25
• Molecular Weight: 1197.24 g/mol
• Exact Mass: 1196.47
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1OC(C)[C@H](OCc2ccccc2)C(O[C@@H]2OC(C)[C@H](OCc3ccccc3)C(O[C@@H]3OC(C)[C@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OCc1ccccc1
• InChI: InChI=1S/C60H76O25/c1-31-45(70-27-41-21-15-12-16-22-41)49(53(57(68-11)73-31)72-29-43-25-19-14-20-26-43)83-59-56(85-60-55(81-40(10)67)52(79-38(8)65)48(77-36(6)63)44(82-60)30-69-34(4)61)50(46(32(2)74-59)71-28-42-23-17-13-18-24-42)84-58-54(80-39(9)66)51(78-37(7)64)47(33(3)75-58)76-35(5)62/h12-26,31-33,44-60H,27-30H2,1-11H3/t31?,32?,33?,44?,45-,46-,47-,48+,49?,50?,51?,52?,53?,54?,55?,56?,57+,58-,59-,60-/m0/s1
• InChIKey: UUFFKBCSAXWXSJ-FSWMUTLCSA-N
• XLogP: 4.66
• TPSA: 285.63 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.24
LogP ≤ 5	4.66
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 [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 134831063) is [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is CO[C@@H]1OC(C)[C@H](OCc2ccccc2)C(O[C@@H]2OC(C)[C@H](OCc3ccccc3)C(O[C@@H]3OC(C)[C@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OCc1ccccc1.

What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is UUFFKBCSAXWXSJ-FSWMUTLCSA-N. The full InChI is InChI=1S/C60H76O25/c1-31-45(70-27-41-21-15-12-16-22-41)49(53(57(68-11)73-31)72-29-43-25-19-14-20-26-43)83-59-56(85-60-55(81-40(10)67)52(79-38(8)65)48(77-36(6)63)44(82-60)30-69-34(4)61)50(46(32(2)74-59)71-28-42-23-17-13-18-24-42)84-58-54(80-39(9)66)51(78-37(7)64)47(33(3)75-58)76-35(5)62/h12-26,31-33,44-60H,27-30H2,1-11H3/t31?,32?,33?,44?,45-,46-,47-,48+,49?,50?,51?,52?,53?,54?,55?,56?,57+,58-,59-,60-/m0/s1.

What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1197.24 g/mol, XLogP of 4.66, 24 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134831063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).