2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid

C30H45NO6S — CID 69222548

About 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid

2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid (PubChem CID 69222548) has the molecular formula C30H45NO6S and a molecular weight of 547.76 g/mol. Its IUPAC name is 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid
• PubChem CID: 69222548
• Molecular Formula: C30H45NO6S
• Molecular Weight: 547.76 g/mol
• Exact Mass: 547.30
• IUPAC Name: 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid
• SMILES: CCCCC[C@@H]1C[C@@H](C(C(=O)O)=C(C)CCCC)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
• InChI: InChI=1S/C30H45NO6S/c1-6-8-10-12-25-17-23(27(28(32)33)21(3)11-9-7-2)18-30(36-5,37-25)26-20-38-29(34)31(26)19-22-13-15-24(35-4)16-14-22/h13-16,23,25-26H,6-12,17-20H2,1-5H3,(H,32,33)/t23-,25-,26+,30-/m1/s1
• InChIKey: NNIIGCINZQTKGD-YKEGNUIGSA-N
• XLogP: 7.04
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.76
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid?

The IUPAC name of 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid (CID 69222548) is 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid.

What is the SMILES notation for 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid?

The canonical SMILES for 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid is CCCCC[C@@H]1C[C@@H](C(C(=O)O)=C(C)CCCC)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1.

What is the InChIKey of 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid?

The InChIKey is NNIIGCINZQTKGD-YKEGNUIGSA-N. The full InChI is InChI=1S/C30H45NO6S/c1-6-8-10-12-25-17-23(27(28(32)33)21(3)11-9-7-2)18-30(36-5,37-25)26-20-38-29(34)31(26)19-22-13-15-24(35-4)16-14-22/h13-16,23,25-26H,6-12,17-20H2,1-5H3,(H,32,33)/t23-,25-,26+,30-/m1/s1.

What are the key properties of 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid?

2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid has a molecular weight of 547.76 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid is sourced from PubChem (CID 69222548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).