[(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate

C38H44O14 — CID 58151019

About [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate

[(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate (PubChem CID 58151019) has the molecular formula C38H44O14 and a molecular weight of 724.76 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate
• PubChem CID: 58151019
• Molecular Formula: C38H44O14
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.27
• IUPAC Name: [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate
• SMILES: C=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)c2ccc(OC(=O)CCCCCOC(O)C=C)cc2)cc1
• InChI: InChI=1S/C38H44O14/c1-3-31(39)45-21-9-5-7-11-33(41)49-27-17-13-25(14-18-27)37(43)51-29-23-47-36-30(24-48-35(29)36)52-38(44)26-15-19-28(20-16-26)50-34(42)12-8-6-10-22-46-32(40)4-2/h3-4,13-20,29-31,35-36,39H,1-2,5-12,21-24H2/t29-,30+,31?,35+,36+/m0/s1
• InChIKey: TZBHQHYVUPESIV-WLXBMGRCSA-N
• XLogP: 4.42
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate?

The IUPAC name of [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate (CID 58151019) is [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate.

What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate?

The canonical SMILES for [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate is C=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)c2ccc(OC(=O)CCCCCOC(O)C=C)cc2)cc1.

What is the InChIKey of [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate?

The InChIKey is TZBHQHYVUPESIV-WLXBMGRCSA-N. The full InChI is InChI=1S/C38H44O14/c1-3-31(39)45-21-9-5-7-11-33(41)49-27-17-13-25(14-18-27)37(43)51-29-23-47-36-30(24-48-35(29)36)52-38(44)26-15-19-28(20-16-26)50-34(42)12-8-6-10-22-46-32(40)4-2/h3-4,13-20,29-31,35-36,39H,1-2,5-12,21-24H2/t29-,30+,31?,35+,36+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate?

[(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate has a molecular weight of 724.76 g/mol, XLogP of 4.42, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate is sourced from PubChem (CID 58151019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).