ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate

C48H54O15 — CID 101429321

About ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate

ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate (PubChem CID 101429321) has the molecular formula C48H54O15 and a molecular weight of 870.95 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate
• PubChem CID: 101429321
• Molecular Formula: C48H54O15
• Molecular Weight: 870.95 g/mol
• Exact Mass: 870.35
• IUPAC Name: ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate
• SMILES: CCOC(=O)[C@H](O[C@H]1[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OC)O[C@@H]3COC(c4ccccc4)O[C@@H]23)O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O)c1ccccc1
• InChI: InChI=1S/C48H54O15/c1-5-53-45(51)38(34-22-14-8-15-23-34)61-44-41(58-31(3)50)39(55-26-32-18-10-6-11-19-32)36(28-54-30(2)49)60-48(44)63-42-40-37(29-57-46(62-40)35-24-16-9-17-25-35)59-47(52-4)43(42)56-27-33-20-12-7-13-21-33/h6-25,36-44,46-48H,5,26-29H2,1-4H3/t36-,37-,38-,39-,40-,41+,42+,43-,44-,46?,47+,48-/m1/s1
• InChIKey: DFSMNAQSDRZLTP-WSPALEDCSA-N
• XLogP: 5.94
• TPSA: 161.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate?

The IUPAC name of ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate (CID 101429321) is ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate.

What is the SMILES notation for ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate?

The canonical SMILES for ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate is CCOC(=O)[C@H](O[C@H]1[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OC)O[C@@H]3COC(c4ccccc4)O[C@@H]23)O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O)c1ccccc1.

What is the InChIKey of ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate?

The InChIKey is DFSMNAQSDRZLTP-WSPALEDCSA-N. The full InChI is InChI=1S/C48H54O15/c1-5-53-45(51)38(34-22-14-8-15-23-34)61-44-41(58-31(3)50)39(55-26-32-18-10-6-11-19-32)36(28-54-30(2)49)60-48(44)63-42-40-37(29-57-46(62-40)35-24-16-9-17-25-35)59-47(52-4)43(42)56-27-33-20-12-7-13-21-33/h6-25,36-44,46-48H,5,26-29H2,1-4H3/t36-,37-,38-,39-,40-,41+,42+,43-,44-,46?,47+,48-/m1/s1.

What are the key properties of ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate?

ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate has a molecular weight of 870.95 g/mol, XLogP of 5.94, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(2R,3R,4S,5R,6R)-2-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-2-phenylacetate is sourced from PubChem (CID 101429321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).