4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid

C25H42O9 — CID 129288692

About 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid

4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid (PubChem CID 129288692) has the molecular formula C25H42O9 and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid.

Molecular Properties

• Compound Name: 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid
• PubChem CID: 129288692
• Molecular Formula: C25H42O9
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.28
• IUPAC Name: 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid
• SMILES: CCC(C(C)C)C(C(C)C)C(C)(CCC(=O)O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O
• InChI: InChI=1S/C25H42O9/c1-7-16(14(2)3)22(15(4)5)25(6,11-10-20(28)29)34-18-13-32-23-17(12-31-24(18)23)33-21(30)9-8-19(26)27/h14-18,22-24H,7-13H2,1-6H3,(H,26,27)(H,28,29)/t16?,17-,18+,22?,23-,24-,25?/m1/s1
• InChIKey: GFLQINDGVPONHH-TZFMUMNISA-N
• XLogP: 3.52
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid?

The IUPAC name of 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid (CID 129288692) is 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid.

What is the SMILES notation for 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid?

The canonical SMILES for 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid is CCC(C(C)C)C(C(C)C)C(C)(CCC(=O)O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O.

What is the InChIKey of 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid?

The InChIKey is GFLQINDGVPONHH-TZFMUMNISA-N. The full InChI is InChI=1S/C25H42O9/c1-7-16(14(2)3)22(15(4)5)25(6,11-10-20(28)29)34-18-13-32-23-17(12-31-24(18)23)33-21(30)9-8-19(26)27/h14-18,22-24H,7-13H2,1-6H3,(H,26,27)(H,28,29)/t16?,17-,18+,22?,23-,24-,25?/m1/s1.

What are the key properties of 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid?

4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid has a molecular weight of 486.60 g/mol, XLogP of 3.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,3aR,6S,6aR)-3-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-ethyl-4,7-dimethyl-5-propan-2-yloctanoic acid is sourced from PubChem (CID 129288692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).