[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

C31H28O10 — CID 58251755

About [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 58251755) has the molecular formula C31H28O10 and a molecular weight of 560.56 g/mol. Its IUPAC name is [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
• PubChem CID: 58251755
• Molecular Formula: C31H28O10
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.17
• IUPAC Name: [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C31H28O10/c1-35-22-10-3-19(4-11-22)5-16-27(32)40-25-17-37-29-26(18-38-28(25)29)41-31(34)21-8-14-24(15-9-21)39-30(33)20-6-12-23(36-2)13-7-20/h3-16,25-26,28-29H,17-18H2,1-2H3/b16-5+/t25-,26+,28?,29?/m0/s1
• InChIKey: RQYOLCQPKNAXKT-LNHFQCPBSA-N
• XLogP: 3.87
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 58251755) is [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?

The InChIKey is RQYOLCQPKNAXKT-LNHFQCPBSA-N. The full InChI is InChI=1S/C31H28O10/c1-35-22-10-3-19(4-11-22)5-16-27(32)40-25-17-37-29-26(18-38-28(25)29)41-31(34)21-8-14-24(15-9-21)39-30(33)20-6-12-23(36-2)13-7-20/h3-16,25-26,28-29H,17-18H2,1-2H3/b16-5+/t25-,26+,28?,29?/m0/s1.

What are the key properties of [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?

[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 560.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 58251755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).