[(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate

C44H50O16 — CID 11828914

About [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 11828914) has the molecular formula C44H50O16 and a molecular weight of 834.87 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate
• PubChem CID: 11828914
• Molecular Formula: C44H50O16
• Molecular Weight: 834.87 g/mol
• Exact Mass: 834.31
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate
• SMILES: C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@]2(C)O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C44H50O16/c1-6-22-50-42-39(57-41(48)32-20-14-9-15-21-32)37(52-24-31-18-12-8-13-19-31)36(33(55-42)25-49-23-30-16-10-7-11-17-30)58-44(5)59-40-38(54-29(4)47)35(53-28(3)46)34(26-51-27(2)45)56-43(40)60-44/h6-21,33-40,42-43H,1,22-26H2,2-5H3/t33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+/m1/s1
• InChIKey: ILHIIESRVBPJSV-HOSPWNRHSA-N
• XLogP: 4.57
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.87
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate (CID 11828914) is [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@]2(C)O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate?

The InChIKey is ILHIIESRVBPJSV-HOSPWNRHSA-N. The full InChI is InChI=1S/C44H50O16/c1-6-22-50-42-39(57-41(48)32-20-14-9-15-21-32)37(52-24-31-18-12-8-13-19-31)36(33(55-42)25-49-23-30-16-10-7-11-17-30)58-44(5)59-40-38(54-29(4)47)35(53-28(3)46)34(26-51-27(2)45)56-43(40)60-44/h6-21,33-40,42-43H,1,22-26H2,2-5H3/t33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate?

[(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 834.87 g/mol, XLogP of 4.57, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 11828914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).