[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate

C23H31NO6S — CID 162666075

IUPAC[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)C3CCCC3)CCO2)cc1
InChIInChI=1S/C23H31NO6S/c1-27-18-9-7-16(8-10-18)14-24-20(15-31-22(24)26)23(28-2)13-19(11-12-29-23)30-21(25)17-5-3-4-6-17/h7-10,17,19-20H,3-6,11-15H2,1-2H3/t19?,20-,23?/m0/s1
InChIKeyOUADVMNXKJUORG-KQVJYAISSA-N
MW449.57 g/mol
LogP3.99
Rot. Bonds7

About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate (PubChem CID 162666075) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate
PubChem CID162666075
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)C3CCCC3)CCO2)cc1
InChIInChI=1S/C23H31NO6S/c1-27-18-9-7-16(8-10-18)14-24-20(15-31-22(24)26)23(28-2)13-19(11-12-29-23)30-21(25)17-5-3-4-6-17/h7-10,17,19-20H,3-6,11-15H2,1-2H3/t19?,20-,23?/m0/s1
InChIKeyOUADVMNXKJUORG-KQVJYAISSA-N
XLogP3.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate (CID 162666075) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate.
What is the SMILES notation for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)C3CCCC3)CCO2)cc1.
What is the InChIKey of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate?
The InChIKey is OUADVMNXKJUORG-KQVJYAISSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-27-18-9-7-16(8-10-18)14-24-20(15-31-22(24)26)23(28-2)13-19(11-12-29-23)30-21(25)17-5-3-4-6-17/h7-10,17,19-20H,3-6,11-15H2,1-2H3/t19?,20-,23?/m0/s1.
What are the key properties of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate has a molecular weight of 449.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] cyclopentanecarboxylate is sourced from PubChem (CID 162666075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).