8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C17H25NO4S — CID 58283233

IUPAC8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OC1CC2CC1C1C=CCC21
InChIInChI=1S/C17H25NO4S/c19-17(4-5-18-6-8-23(20,21)9-7-18)22-16-11-12-10-15(16)14-3-1-2-13(12)14/h1,3,12-16H,2,4-11H2
InChIKeyPKCGIEZFWGASPQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.25
Rot. Bonds4

About 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283233) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283233
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OC1CC2CC1C1C=CCC21
InChIInChI=1S/C17H25NO4S/c19-17(4-5-18-6-8-23(20,21)9-7-18)22-16-11-12-10-15(16)14-3-1-2-13(12)14/h1,3,12-16H,2,4-11H2
InChIKeyPKCGIEZFWGASPQ-UHFFFAOYSA-N
XLogP1.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283233) is 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OC1CC2CC1C1C=CCC21.
What is the InChIKey of 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is PKCGIEZFWGASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c19-17(4-5-18-6-8-23(20,21)9-7-18)22-16-11-12-10-15(16)14-3-1-2-13(12)14/h1,3,12-16H,2,4-11H2.
What are the key properties of 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 339.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).