ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate

C31H44O19 — CID 100993320

About ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate

ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate (PubChem CID 100993320) has the molecular formula C31H44O19 and a molecular weight of 720.67 g/mol. Its IUPAC name is ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate
• PubChem CID: 100993320
• Molecular Formula: C31H44O19
• Molecular Weight: 720.67 g/mol
• Exact Mass: 720.25
• IUPAC Name: ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate
• SMILES: CCOC(=O)CCC1(C)OC[C@H]2O[C@H](O[C@]3(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
• InChI: InChI=1S/C31H44O19/c1-9-39-23(38)10-11-30(8)42-13-21-24(49-30)26(44-18(5)35)27(45-19(6)36)29(47-21)50-31(14-41-16(3)33)28(46-20(7)37)25(43-17(4)34)22(48-31)12-40-15(2)32/h21-22,24-29H,9-14H2,1-8H3/t21-,22-,24-,25-,26+,27-,28+,29-,30?,31+/m1/s1
• InChIKey: KAYZBGWAEPPNTB-KUEHJPRQSA-N
• XLogP: 0.15
• TPSA: 230.25 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.67
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate?

The IUPAC name of ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate (CID 100993320) is ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate?

The canonical SMILES for ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate is CCOC(=O)CCC1(C)OC[C@H]2O[C@H](O[C@]3(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1.

What is the InChIKey of ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate?

The InChIKey is KAYZBGWAEPPNTB-KUEHJPRQSA-N. The full InChI is InChI=1S/C31H44O19/c1-9-39-23(38)10-11-30(8)42-13-21-24(49-30)26(44-18(5)35)27(45-19(6)36)29(47-21)50-31(14-41-16(3)33)28(46-20(7)37)25(43-17(4)34)22(48-31)12-40-15(2)32/h21-22,24-29H,9-14H2,1-8H3/t21-,22-,24-,25-,26+,27-,28+,29-,30?,31+/m1/s1.

What are the key properties of ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate?

ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate has a molecular weight of 720.67 g/mol, XLogP of 0.15, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate is sourced from PubChem (CID 100993320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).