ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate

C32H50O17 — CID 100993325

About ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate

ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate (PubChem CID 100993325) has the molecular formula C32H50O17 and a molecular weight of 706.73 g/mol. Its IUPAC name is ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate
• PubChem CID: 100993325
• Molecular Formula: C32H50O17
• Molecular Weight: 706.73 g/mol
• Exact Mass: 706.30
• IUPAC Name: ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate
• SMILES: CCOC(=O)CCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O[C@H]1O[C@@H]3COC(C)(CC(=O)OCC)O[C@H]3[C@H](O)[C@H]1O)O[C@@H]1COC(C)(CCC(=O)OCC)O[C@@H]21
• InChI: InChI=1S/C32H50O17/c1-7-38-19(33)10-12-30(4)41-16-18-25(47-30)26-27(49-31(5,48-26)13-11-20(34)39-8-2)29(44-18)45-28-23(37)22(36)24-17(43-28)15-42-32(6,46-24)14-21(35)40-9-3/h17-18,22-29,36-37H,7-16H2,1-6H3/t17-,18-,22-,23-,24-,25-,26+,27-,28-,29-,30?,31?,32?/m1/s1
• InChIKey: RGYUAYAWOIMKSK-LHTAOKKNSA-N
• XLogP: 0.58
• TPSA: 202.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.73
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate?

The IUPAC name of ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate (CID 100993325) is ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate.

What is the SMILES notation for ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate?

The canonical SMILES for ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate is CCOC(=O)CCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O[C@H]1O[C@@H]3COC(C)(CC(=O)OCC)O[C@H]3[C@H](O)[C@H]1O)O[C@@H]1COC(C)(CCC(=O)OCC)O[C@@H]21.

What is the InChIKey of ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate?

The InChIKey is RGYUAYAWOIMKSK-LHTAOKKNSA-N. The full InChI is InChI=1S/C32H50O17/c1-7-38-19(33)10-12-30(4)41-16-18-25(47-30)26-27(49-31(5,48-26)13-11-20(34)39-8-2)29(44-18)45-28-23(37)22(36)24-17(43-28)15-42-32(6,46-24)14-21(35)40-9-3/h17-18,22-29,36-37H,7-16H2,1-6H3/t17-,18-,22-,23-,24-,25-,26+,27-,28-,29-,30?,31?,32?/m1/s1.

What are the key properties of ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate?

ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate has a molecular weight of 706.73 g/mol, XLogP of 0.58, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate is sourced from PubChem (CID 100993325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).