(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one

C19H29NO5S — CID 91277437

IUPAC(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one
SMILESCC1=CC(=O)O[C@@H]2CC(CCCCCCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C19H29NO5S/c1-13-7-5-3-2-4-6-8-14-10-15(24-17(21)9-13)11-19(23,25-14)16-12-26-18(22)20-16/h9,14-16,23H,2-8,10-12H2,1H3,(H,20,22)/t14?,15-,16+,19-/m1/s1
InChIKeyHCDJXZBPKBKVSQ-IHBAFOEMSA-N
MW383.51 g/mol
LogP3.28
Rot. Bonds1

About (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one

(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one (PubChem CID 91277437) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one
PubChem CID91277437
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one
SMILESCC1=CC(=O)O[C@@H]2CC(CCCCCCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
InChIInChI=1S/C19H29NO5S/c1-13-7-5-3-2-4-6-8-14-10-15(24-17(21)9-13)11-19(23,25-14)16-12-26-18(22)20-16/h9,14-16,23H,2-8,10-12H2,1H3,(H,20,22)/t14?,15-,16+,19-/m1/s1
InChIKeyHCDJXZBPKBKVSQ-IHBAFOEMSA-N
XLogP3.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one?
The IUPAC name of (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one (CID 91277437) is (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one is CC1=CC(=O)O[C@@H]2CC(CCCCCCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2.
What is the InChIKey of (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one?
The InChIKey is HCDJXZBPKBKVSQ-IHBAFOEMSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-13-7-5-3-2-4-6-8-14-10-15(24-17(21)9-13)11-19(23,25-14)16-12-26-18(22)20-16/h9,14-16,23H,2-8,10-12H2,1H3,(H,20,22)/t14?,15-,16+,19-/m1/s1.
What are the key properties of (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one?
(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one has a molecular weight of 383.51 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 91277437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).