(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

C21H29NO5S — CID 59644091

IUPAC(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
SMILESC/C1=C/C(=O)O[C@@H]2C[C@@H](CCC/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C21H29NO5S/c1-15-9-7-5-3-2-4-6-8-10-16-12-17(26-19(23)11-15)13-21(25,27-16)18-14-28-20(24)22-18/h2-5,11,16-18,25H,6-10,12-14H2,1H3,(H,22,24)/b4-2-,5-3+,15-11-/t16-,17-,18+,21-/m1/s1
InChIKeyOVJLCUFKNIECBS-VMZPOZHSSA-N
MW407.53 g/mol
LogP3.61
Rot. Bonds1

About (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one (PubChem CID 59644091) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
PubChem CID59644091
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
SMILESC/C1=C/C(=O)O[C@@H]2C[C@@H](CCC/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C21H29NO5S/c1-15-9-7-5-3-2-4-6-8-10-16-12-17(26-19(23)11-15)13-21(25,27-16)18-14-28-20(24)22-18/h2-5,11,16-18,25H,6-10,12-14H2,1H3,(H,22,24)/b4-2-,5-3+,15-11-/t16-,17-,18+,21-/m1/s1
InChIKeyOVJLCUFKNIECBS-VMZPOZHSSA-N
XLogP3.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The IUPAC name of (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one (CID 59644091) is (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one is C/C1=C/C(=O)O[C@@H]2C[C@@H](CCC/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2.
What is the InChIKey of (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The InChIKey is OVJLCUFKNIECBS-VMZPOZHSSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-15-9-7-5-3-2-4-6-8-10-16-12-17(26-19(23)11-15)13-21(25,27-16)18-14-28-20(24)22-18/h2-5,11,16-18,25H,6-10,12-14H2,1H3,(H,22,24)/b4-2-,5-3+,15-11-/t16-,17-,18+,21-/m1/s1.
What are the key properties of (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one has a molecular weight of 407.53 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 59644091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).