4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C28H37NO6S — CID 68696965

IUPAC4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2[C@@]2(OC)CC3C[C@@H](CCC/C=C\CC/C(C)=C\C(=O)O3)O2)cc1
InChIInChI=1S/C28H37NO6S/c1-20-9-7-5-4-6-8-10-23-16-24(34-26(30)15-20)17-28(33-3,35-23)25-19-36-27(31)29(25)18-21-11-13-22(32-2)14-12-21/h4-5,11-15,23-25H,6-10,16-19H2,1-3H3/b5-4-,20-15-/t23-,24?,25?,28-/m1/s1
InChIKeyPPAPOXGADZAPNR-JTUPSWHTSA-N
MW515.67 g/mol
LogP5.63
Rot. Bonds5

About 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 68696965) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID68696965
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2[C@@]2(OC)CC3C[C@@H](CCC/C=C\CC/C(C)=C\C(=O)O3)O2)cc1
InChIInChI=1S/C28H37NO6S/c1-20-9-7-5-4-6-8-10-23-16-24(34-26(30)15-20)17-28(33-3,35-23)25-19-36-27(31)29(25)18-21-11-13-22(32-2)14-12-21/h4-5,11-15,23-25H,6-10,16-19H2,1-3H3/b5-4-,20-15-/t23-,24?,25?,28-/m1/s1
InChIKeyPPAPOXGADZAPNR-JTUPSWHTSA-N
XLogP5.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.63
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-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 68696965) is 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SCC2[C@@]2(OC)CC3C[C@@H](CCC/C=C\CC/C(C)=C\C(=O)O3)O2)cc1.
What is the InChIKey of 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is PPAPOXGADZAPNR-JTUPSWHTSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-20-9-7-5-4-6-8-10-23-16-24(34-26(30)15-20)17-28(33-3,35-23)25-19-36-27(31)29(25)18-21-11-13-22(32-2)14-12-21/h4-5,11-15,23-25H,6-10,16-19H2,1-3H3/b5-4-,20-15-/t23-,24?,25?,28-/m1/s1.
What are the key properties of 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 515.67 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 68696965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).