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

C27H37NO6S — CID 91077969

IUPAC(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SC[C@H]2[C@]23C[C@@H](CCCC=CCCCCC(=O)O2)O[C@@H](OC)C3)cc1
InChIInChI=1S/C27H37NO6S/c1-31-21-14-12-20(13-15-21)18-28-23(19-35-26(28)30)27-16-22(33-25(17-27)32-2)10-8-6-4-3-5-7-9-11-24(29)34-27/h3-4,12-15,22-23,25H,5-11,16-19H2,1-2H3/t22-,23+,25-,27-/m1/s1
InChIKeyLYTZZURNQRROHH-VJPXLHPWSA-N
MW503.66 g/mol
LogP5.47
Rot. Bonds5

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

(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 91077969) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID91077969
Molecular FormulaC27H37NO6S
Molecular Weight503.66 g/mol
Exact Mass503.23
IUPAC Name(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SC[C@H]2[C@]23C[C@@H](CCCC=CCCCCC(=O)O2)O[C@@H](OC)C3)cc1
InChIInChI=1S/C27H37NO6S/c1-31-21-14-12-20(13-15-21)18-28-23(19-35-26(28)30)27-16-22(33-25(17-27)32-2)10-8-6-4-3-5-7-9-11-24(29)34-27/h3-4,12-15,22-23,25H,5-11,16-19H2,1-2H3/t22-,23+,25-,27-/m1/s1
InChIKeyLYTZZURNQRROHH-VJPXLHPWSA-N
XLogP5.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.47
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 (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 91077969) is (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SC[C@H]2[C@]23C[C@@H](CCCC=CCCCCC(=O)O2)O[C@@H](OC)C3)cc1.
What is the InChIKey of (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is LYTZZURNQRROHH-VJPXLHPWSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-31-21-14-12-20(13-15-21)18-28-23(19-35-26(28)30)27-16-22(33-25(17-27)32-2)10-8-6-4-3-5-7-9-11-24(29)34-27/h3-4,12-15,22-23,25H,5-11,16-19H2,1-2H3/t22-,23+,25-,27-/m1/s1.
What are the key properties of (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 503.66 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 91077969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).