(4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

C22H31NO5S — CID 166640061

IUPAC(4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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]2CC(CC[C@H](C)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5+,16-11+/t15-,17?,18-,19+,22-/m1/s1
InChIKeyDDVBPZROPPMBLW-LCAOMDHLSA-N
MW421.56 g/mol
LogP3.86
Rot. Bonds1

About (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

(4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one (PubChem CID 166640061) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
PubChem CID166640061
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name(4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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]2CC(CC[C@H](C)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5+,16-11+/t15-,17?,18-,19+,22-/m1/s1
InChIKeyDDVBPZROPPMBLW-LCAOMDHLSA-N
XLogP3.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one (CID 166640061) is (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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]2CC(CC[C@H](C)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2.
What is the InChIKey of (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The InChIKey is DDVBPZROPPMBLW-LCAOMDHLSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5+,16-11+/t15-,17?,18-,19+,22-/m1/s1.
What are the key properties of (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
(4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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 421.56 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-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 166640061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).