[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

C54H55NO15 — CID 10964106

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10964106) has the molecular formula C54H55NO15 and a molecular weight of 958.03 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10964106
• Molecular Formula: C54H55NO15
• Molecular Weight: 958.03 g/mol
• Exact Mass: 957.36
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C54H55NO15/c1-34(56)62-33-44-47(66-35(2)57)48(67-36(3)58)45(55-51(59)41-26-16-17-27-42(41)52(55)60)53(68-44)70-49-46(63-29-38-20-10-5-11-21-38)43(32-61-28-37-18-8-4-9-19-37)69-54(65-31-40-24-14-7-15-25-40)50(49)64-30-39-22-12-6-13-23-39/h4-27,43-50,53-54H,28-33H2,1-3H3/t43-,44-,45-,46+,47-,48-,49+,50-,53+,54-/m1/s1
• InChIKey: CYIUBAFVLZKNFY-JKFMBOLMSA-N
• XLogP: 6.52
• TPSA: 180.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.03
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 10964106) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CYIUBAFVLZKNFY-JKFMBOLMSA-N. The full InChI is InChI=1S/C54H55NO15/c1-34(56)62-33-44-47(66-35(2)57)48(67-36(3)58)45(55-51(59)41-26-16-17-27-42(41)52(55)60)53(68-44)70-49-46(63-29-38-20-10-5-11-21-38)43(32-61-28-37-18-8-4-9-19-37)69-54(65-31-40-24-14-7-15-25-40)50(49)64-30-39-22-12-6-13-23-39/h4-27,43-50,53-54H,28-33H2,1-3H3/t43-,44-,45-,46+,47-,48-,49+,50-,53+,54-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 958.03 g/mol, XLogP of 6.52, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10964106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).