(Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid

C26H28O14 — CID 122693482

About (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid

(Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 122693482) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid
• PubChem CID: 122693482
• Molecular Formula: C26H28O14
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid
• SMILES: CC(=O)/C=C\C(=O)O[C@@H]1CC[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C\C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C26H28O14/c1-13(27)2-6-20(30)37-15-4-3-14-16(10-34-24(14)15)38-22(32)8-9-23(33)40-18-12-36-25-17(11-35-26(18)25)39-21(31)7-5-19(28)29/h2,5-9,14-18,24-26H,3-4,10-12H2,1H3,(H,28,29)/b6-2-,7-5-,9-8-/t14-,15-,16+,17+,18-,24+,25-,26-/m1/s1
• InChIKey: GPTTWDDQJXTBGZ-VNPAXWETSA-N
• XLogP: -0.42
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid (CID 122693482) is (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid is CC(=O)/C=C\C(=O)O[C@@H]1CC[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C\C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C\C(=O)O.

What is the InChIKey of (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid?

The InChIKey is GPTTWDDQJXTBGZ-VNPAXWETSA-N. The full InChI is InChI=1S/C26H28O14/c1-13(27)2-6-20(30)37-15-4-3-14-16(10-34-24(14)15)38-22(32)8-9-23(33)40-18-12-36-25-17(11-35-26(18)25)39-21(31)7-5-19(28)29/h2,5-9,14-18,24-26H,3-4,10-12H2,1H3,(H,28,29)/b6-2-,7-5-,9-8-/t14-,15-,16+,17+,18-,24+,25-,26-/m1/s1.

What are the key properties of (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid?

(Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 564.50 g/mol, XLogP of -0.42, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[(3S,3aR,6R,6aR)-6-[(Z)-4-[[(3R,3aR,6R,6aS)-6-[(Z)-4-oxopent-2-enoyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122693482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).