4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C28H39NO6S — CID 67439671

IUPAC4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCC=CCCCCCC(=O)O3)O2)cc1
InChIInChI=1S/C28H39NO6S/c1-32-22-15-13-21(14-16-22)19-29-25(20-36-27(29)31)28(33-2)18-24-17-23(35-28)11-9-7-5-3-4-6-8-10-12-26(30)34-24/h3,5,13-16,23-25H,4,6-12,17-20H2,1-2H3/t23-,24-,25?,28-/m1/s1
InChIKeyZUIDFEWQCVRFJI-RKJZMMCKSA-N
MW517.69 g/mol
LogP5.86
Rot. Bonds5

About 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 67439671) has the molecular formula C28H39NO6S and a molecular weight of 517.69 g/mol. Its IUPAC name is 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID67439671
Molecular FormulaC28H39NO6S
Molecular Weight517.69 g/mol
Exact Mass517.25
IUPAC Name4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCC=CCCCCCC(=O)O3)O2)cc1
InChIInChI=1S/C28H39NO6S/c1-32-22-15-13-21(14-16-22)19-29-25(20-36-27(29)31)28(33-2)18-24-17-23(35-28)11-9-7-5-3-4-6-8-10-12-26(30)34-24/h3,5,13-16,23-25H,4,6-12,17-20H2,1-2H3/t23-,24-,25?,28-/m1/s1
InChIKeyZUIDFEWQCVRFJI-RKJZMMCKSA-N
XLogP5.86
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 67439671) is 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCC=CCCCCCC(=O)O3)O2)cc1.
What is the InChIKey of 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is ZUIDFEWQCVRFJI-RKJZMMCKSA-N. The full InChI is InChI=1S/C28H39NO6S/c1-32-22-15-13-21(14-16-22)19-29-25(20-36-27(29)31)28(33-2)18-24-17-23(35-28)11-9-7-5-3-4-6-8-10-12-26(30)34-24/h3,5,13-16,23-25H,4,6-12,17-20H2,1-2H3/t23-,24-,25?,28-/m1/s1.
What are the key properties of 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 517.69 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 67439671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).