[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate

C46H46O14 — CID 58330733

About [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate

[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate (PubChem CID 58330733) has the molecular formula C46H46O14 and a molecular weight of 822.86 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
• PubChem CID: 58330733
• Molecular Formula: C46H46O14
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.29
• IUPAC Name: [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc4cc(OC(=O)CCCCCOC(=O)C=C)ccc4c3)ccc2c1
• InChI: InChI=1S/C46H46O14/c1-3-39(47)53-21-9-5-7-11-41(49)57-35-19-17-29-23-33(15-13-31(29)25-35)45(51)59-37-27-55-44-38(28-56-43(37)44)60-46(52)34-16-14-32-26-36(20-18-30(32)24-34)58-42(50)12-8-6-10-22-54-40(48)4-2/h3-4,13-20,23-26,37-38,43-44H,1-2,5-12,21-22,27-28H2/t37-,38-,43-,44-/m1/s1
• InChIKey: ZPSFKTASYXBEAG-XJCXDOMLSA-N
• XLogP: 6.93
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?

The IUPAC name of [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate (CID 58330733) is [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate.

What is the SMILES notation for [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?

The canonical SMILES for [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc4cc(OC(=O)CCCCCOC(=O)C=C)ccc4c3)ccc2c1.

What is the InChIKey of [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?

The InChIKey is ZPSFKTASYXBEAG-XJCXDOMLSA-N. The full InChI is InChI=1S/C46H46O14/c1-3-39(47)53-21-9-5-7-11-41(49)57-35-19-17-29-23-33(15-13-31(29)25-35)45(51)59-37-27-55-44-38(28-56-43(37)44)60-46(52)34-16-14-32-26-36(20-18-30(32)24-34)58-42(50)12-8-6-10-22-54-40(48)4-2/h3-4,13-20,23-26,37-38,43-44H,1-2,5-12,21-22,27-28H2/t37-,38-,43-,44-/m1/s1.

What are the key properties of [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?

[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate has a molecular weight of 822.86 g/mol, XLogP of 6.93, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58330733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).