[(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C34H54O7 — CID 162919605

About [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162919605) has the molecular formula C34H54O7 and a molecular weight of 574.80 g/mol. Its IUPAC name is [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162919605
• Molecular Formula: C34H54O7
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.39
• IUPAC Name: [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@H]2COC(=O)CCCCCCCCCCCCCCCCCCCCO2)ccc1O
• InChI: InChI=1S/C34H54O7/c1-38-32-26-29(21-23-31(32)35)22-24-34(37)41-28-30-27-40-33(36)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-39-30/h21-24,26,30,35H,2-20,25,27-28H2,1H3/t30-/m1/s1
• InChIKey: HDRSPNAOQXDPDC-SSEXGKCCSA-N
• XLogP: 8.31
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162919605) is [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC[C@H]2COC(=O)CCCCCCCCCCCCCCCCCCCCO2)ccc1O.

What is the InChIKey of [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is HDRSPNAOQXDPDC-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H54O7/c1-38-32-26-29(21-23-31(32)35)22-24-34(37)41-28-30-27-40-33(36)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-39-30/h21-24,26,30,35H,2-20,25,27-28H2,1H3/t30-/m1/s1.

What are the key properties of [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 574.80 g/mol, XLogP of 8.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162919605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).