4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid

C75H86O45 — CID 158049664

About 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid

4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 158049664) has the molecular formula C75H86O45 and a molecular weight of 1707.47 g/mol. Its IUPAC name is 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
• PubChem CID: 158049664
• Molecular Formula: C75H86O45
• Molecular Weight: 1707.47 g/mol
• Exact Mass: 1706.44
• IUPAC Name: 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
• SMILES: C=C(O)/C=C\C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C\C(=O)O.C=C(O)/C=C\C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O.C=C(O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)C=CC(=O)O.C=C(O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O.C=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C=CC(=O)O
• InChI: InChI=1S/3C15H18O9.2C15H16O9/c5*1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h3,5,9-10,14-16H,1-2,4,6-7H2,(H,17,18);2*2,4,9-10,14-16H,1,3,5-7H2,(H,17,18);2*2-5,9-10,14-16H,1,6-7H2,(H,17,18)/b;4-2-;;4-2-,5-3-;/t4*9-,10+,14+,15+;9-,10-,14+,15+/m00000/s1
• InChIKey: FJIDDCYUWCAHSE-RXRXQCIFSA-N
• XLogP: 0.05
• TPSA: 642.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.47
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid (CID 158049664) is 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid is C=C(O)/C=C\C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C\C(=O)O.C=C(O)/C=C\C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O.C=C(O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)C=CC(=O)O.C=C(O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O.C=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C=CC(=O)O.

What is the InChIKey of 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

The InChIKey is FJIDDCYUWCAHSE-RXRXQCIFSA-N. The full InChI is InChI=1S/3C15H18O9.2C15H16O9/c5*1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h3,5,9-10,14-16H,1-2,4,6-7H2,(H,17,18);2*2,4,9-10,14-16H,1,3,5-7H2,(H,17,18);2*2-5,9-10,14-16H,1,6-7H2,(H,17,18)/b;4-2-;;4-2-,5-3-;/t4*9-,10+,14+,15+;9-,10-,14+,15+/m00000/s1.

What are the key properties of 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 1707.47 g/mol, XLogP of 0.05, 33 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,3aR,6S,6aR)-6-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;4-[[(3R,3aR,6S,6aR)-6-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid;(Z)-4-[[(3S,3aR,6R,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypenta-2,4-dienoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid;4-[[(3S,3aR,6R,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158049664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).