[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate

C30H37NO6S — CID 59644063

About [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate

[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate (PubChem CID 59644063) has the molecular formula C30H37NO6S and a molecular weight of 539.69 g/mol. Its IUPAC name is [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate
• PubChem CID: 59644063
• Molecular Formula: C30H37NO6S
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.23
• IUPAC Name: [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate
• SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H](OC(=O)C=C(C)C)C[C@@H](CCc3ccccc3)O2)cc1
• InChI: InChI=1S/C30H37NO6S/c1-21(2)16-28(32)36-26-17-25(15-10-22-8-6-5-7-9-22)37-30(18-26,35-4)27-20-38-29(33)31(27)19-23-11-13-24(34-3)14-12-23/h5-9,11-14,16,25-27H,10,15,17-20H2,1-4H3/t25-,26-,27+,30-/m1/s1
• InChIKey: KRHAIDZBZMTECN-KMFVSHEXSA-N
• XLogP: 5.77
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate?

The IUPAC name of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate (CID 59644063) is [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate?

The canonical SMILES for [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate is COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H](OC(=O)C=C(C)C)C[C@@H](CCc3ccccc3)O2)cc1.

What is the InChIKey of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate?

The InChIKey is KRHAIDZBZMTECN-KMFVSHEXSA-N. The full InChI is InChI=1S/C30H37NO6S/c1-21(2)16-28(32)36-26-17-25(15-10-22-8-6-5-7-9-22)37-30(18-26,35-4)27-20-38-29(33)31(27)19-23-11-13-24(34-3)14-12-23/h5-9,11-14,16,25-27H,10,15,17-20H2,1-4H3/t25-,26-,27+,30-/m1/s1.

What are the key properties of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate?

[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate has a molecular weight of 539.69 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 59644063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).