(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate

C11H14O8S — CID 59623057

IUPAC(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate
SMILESO=C(CCSOOO)OC1CC2OC1C1C(=O)OCC21
InChIInChI=1S/C11H14O8S/c12-8(1-2-20-19-18-14)16-7-3-6-5-4-15-11(13)9(5)10(7)17-6/h5-7,9-10,14H,1-4H2
InChIKeyOEMSXYYBCYNWKJ-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.32
Rot. Bonds6

About (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate

(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate (PubChem CID 59623057) has the molecular formula C11H14O8S and a molecular weight of 306.29 g/mol. Its IUPAC name is (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate
PubChem CID59623057
Molecular FormulaC11H14O8S
Molecular Weight306.29 g/mol
Exact Mass306.04
IUPAC Name(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate
SMILESO=C(CCSOOO)OC1CC2OC1C1C(=O)OCC21
InChIInChI=1S/C11H14O8S/c12-8(1-2-20-19-18-14)16-7-3-6-5-4-15-11(13)9(5)10(7)17-6/h5-7,9-10,14H,1-4H2
InChIKeyOEMSXYYBCYNWKJ-UHFFFAOYSA-N
XLogP0.32
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate 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 (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate?
The IUPAC name of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate (CID 59623057) is (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate is O=C(CCSOOO)OC1CC2OC1C1C(=O)OCC21.
What is the InChIKey of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate?
The InChIKey is OEMSXYYBCYNWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O8S/c12-8(1-2-20-19-18-14)16-7-3-6-5-4-15-11(13)9(5)10(7)17-6/h5-7,9-10,14H,1-4H2.
What are the key properties of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate?
(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate has a molecular weight of 306.29 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 59623057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).