[6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate

C40H34O12 — CID 59583954

About [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate

[6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate (PubChem CID 59583954) has the molecular formula C40H34O12 and a molecular weight of 706.70 g/mol. Its IUPAC name is [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate
• PubChem CID: 59583954
• Molecular Formula: C40H34O12
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.21
• IUPAC Name: [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate
• SMILES: C=CC(=O)OCOc1ccc2cc(/C=C/C(=O)OC3COC4C(OC(=O)/C=C/c5ccc6cc(OCOC(=O)C=C)ccc6c5)COC34)ccc2c1
• InChI: InChI=1S/C40H34O12/c1-3-35(41)49-23-47-31-13-11-27-17-25(5-9-29(27)19-31)7-15-37(43)51-33-21-45-40-34(22-46-39(33)40)52-38(44)16-8-26-6-10-30-20-32(14-12-28(30)18-26)48-24-50-36(42)4-2/h3-20,33-34,39-40H,1-2,21-24H2/b15-7+,16-8+
• InChIKey: AKBKETJMURDZCP-BGPOSVGRSA-N
• XLogP: 5.47
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate?

The IUPAC name of [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate (CID 59583954) is [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate.

What is the SMILES notation for [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate?

The canonical SMILES for [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate is C=CC(=O)OCOc1ccc2cc(/C=C/C(=O)OC3COC4C(OC(=O)/C=C/c5ccc6cc(OCOC(=O)C=C)ccc6c5)COC34)ccc2c1.

What is the InChIKey of [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate?

The InChIKey is AKBKETJMURDZCP-BGPOSVGRSA-N. The full InChI is InChI=1S/C40H34O12/c1-3-35(41)49-23-47-31-13-11-27-17-25(5-9-29(27)19-31)7-15-37(43)51-33-21-45-40-34(22-46-39(33)40)52-38(44)16-8-26-6-10-30-20-32(14-12-28(30)18-26)48-24-50-36(42)4-2/h3-20,33-34,39-40H,1-2,21-24H2/b15-7+,16-8+.

What are the key properties of [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate?

[6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate has a molecular weight of 706.70 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 59583954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).