methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate

C47H61IO15 — CID 22872941

About methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate

methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate (PubChem CID 22872941) has the molecular formula C47H61IO15 and a molecular weight of 992.89 g/mol. Its IUPAC name is methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate
• PubChem CID: 22872941
• Molecular Formula: C47H61IO15
• Molecular Weight: 992.89 g/mol
• Exact Mass: 992.31
• IUPAC Name: methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@H]1O[C@H](C(O)I)[C@@H](O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H61IO15/c1-31(49)56-30-36-39(57-27-33-19-11-8-12-20-33)42(58-28-34-21-13-9-14-22-34)43(59-29-35-23-15-10-16-24-35)47(61-36)63-44-40(60-32(2)50)38(52)41(45(48)53)62-46(44)55-26-18-7-5-4-6-17-25-37(51)54-3/h8-16,19-24,36,38-47,52-53H,4-7,17-18,25-30H2,1-3H3/t36-,38+,39-,40+,41+,42+,43-,44-,45?,46+,47-/m1/s1
• InChIKey: UQTLHHJTQMOQCE-SKHOOGDNSA-N
• XLogP: 6.11
• TPSA: 183.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.89
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate (CID 22872941) is methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](C(O)I)[C@@H](O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate?

The InChIKey is UQTLHHJTQMOQCE-SKHOOGDNSA-N. The full InChI is InChI=1S/C47H61IO15/c1-31(49)56-30-36-39(57-27-33-19-11-8-12-20-33)42(58-28-34-21-13-9-14-22-34)43(59-29-35-23-15-10-16-24-35)47(61-36)63-44-40(60-32(2)50)38(52)41(45(48)53)62-46(44)55-26-18-7-5-4-6-17-25-37(51)54-3/h8-16,19-24,36,38-47,52-53H,4-7,17-18,25-30H2,1-3H3/t36-,38+,39-,40+,41+,42+,43-,44-,45?,46+,47-/m1/s1.

What are the key properties of methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate?

methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate has a molecular weight of 992.89 g/mol, XLogP of 6.11, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate is sourced from PubChem (CID 22872941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).