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

C54H66O22 — CID 90079092

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

[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 90079092) has the molecular formula C54H66O22 and a molecular weight of 1067.10 g/mol. Its IUPAC name is [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 90079092
• Molecular Formula: C54H66O22
• Molecular Weight: 1067.10 g/mol
• Exact Mass: 1066.40
• IUPAC Name: [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](C)C(OCc4ccccc4)[C@H]3OCc3ccccc3)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/C54H66O22/c1-30-44(65-25-39-20-14-10-15-21-39)48(66-26-40-22-16-11-17-23-40)45(41(67-30)27-62-24-38-18-12-9-13-19-38)75-53-52(72-37(8)61)50(70-35(6)59)47(43(74-53)29-64-32(3)56)76-54-51(71-36(7)60)49(69-34(5)58)46(68-33(4)57)42(73-54)28-63-31(2)55/h9-23,30,41-54H,24-29H2,1-8H3/t30-,41?,42?,43?,44?,45+,46+,47+,48+,49-,50-,51?,52?,53-,54-/m0/s1
• InChIKey: ZUGLXWNVCMAFTC-FBJDINPYSA-N
• XLogP: 4.17
• TPSA: 257.94 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.10
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 90079092) is [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](C)C(OCc4ccccc4)[C@H]3OCc3ccccc3)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,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ZUGLXWNVCMAFTC-FBJDINPYSA-N. The full InChI is InChI=1S/C54H66O22/c1-30-44(65-25-39-20-14-10-15-21-39)48(66-26-40-22-16-11-17-23-40)45(41(67-30)27-62-24-38-18-12-9-13-19-38)75-53-52(72-37(8)61)50(70-35(6)59)47(43(74-53)29-64-32(3)56)76-54-51(71-36(7)60)49(69-34(5)58)46(68-33(4)57)42(73-54)28-63-31(2)55/h9-23,30,41-54H,24-29H2,1-8H3/t30-,41?,42?,43?,44?,45+,46+,47+,48+,49-,50-,51?,52?,53-,54-/m0/s1.

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

[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1067.10 g/mol, XLogP of 4.17, 23 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90079092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).