(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

C21H31NO5S — CID 67438399

IUPAC(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
SMILESCC1=CC(=O)O[C@@H]2C[C@@H](CCC(C)(C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C21H31NO5S/c1-14-6-4-5-8-20(2,3)9-7-15-11-16(26-18(23)10-14)12-21(25,27-15)17-13-28-19(24)22-17/h5,8,10,15-17,25H,4,6-7,9,11-13H2,1-3H3,(H,22,24)/t15-,16-,17+,21-/m1/s1
InChIKeySMOWMPGGOFYOMM-PZTGFMGMSA-N
MW409.55 g/mol
LogP3.69
Rot. Bonds1

About (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one (PubChem CID 67438399) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
PubChem CID67438399
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Name(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
SMILESCC1=CC(=O)O[C@@H]2C[C@@H](CCC(C)(C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C21H31NO5S/c1-14-6-4-5-8-20(2,3)9-7-15-11-16(26-18(23)10-14)12-21(25,27-15)17-13-28-19(24)22-17/h5,8,10,15-17,25H,4,6-7,9,11-13H2,1-3H3,(H,22,24)/t15-,16-,17+,21-/m1/s1
InChIKeySMOWMPGGOFYOMM-PZTGFMGMSA-N
XLogP3.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one?
The IUPAC name of (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one (CID 67438399) is (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one is CC1=CC(=O)O[C@@H]2C[C@@H](CCC(C)(C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2.
What is the InChIKey of (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one?
The InChIKey is SMOWMPGGOFYOMM-PZTGFMGMSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-14-6-4-5-8-20(2,3)9-7-15-11-16(26-18(23)10-14)12-21(25,27-15)17-13-28-19(24)22-17/h5,8,10,15-17,25H,4,6-7,9,11-13H2,1-3H3,(H,22,24)/t15-,16-,17+,21-/m1/s1.
What are the key properties of (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one?
(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one has a molecular weight of 409.55 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 67438399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).