10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C8H6O5S — CID 163983654

IUPAC10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1C=CC2S1(=O)=O
InChIInChI=1S/C8H6O5S/c9-7-5-3-1-2-4(14(3,11)12)6(5)8(10)13-7/h1-6H
InChIKeyTULANYUKXDJPPF-UHFFFAOYSA-N
MW214.20 g/mol
LogP-0.96
Rot. Bonds

About 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 163983654) has the molecular formula C8H6O5S and a molecular weight of 214.20 g/mol. Its IUPAC name is 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID163983654
Molecular FormulaC8H6O5S
Molecular Weight214.20 g/mol
Exact Mass213.99
IUPAC Name10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1C=CC2S1(=O)=O
InChIInChI=1S/C8H6O5S/c9-7-5-3-1-2-4(14(3,11)12)6(5)8(10)13-7/h1-6H
InChIKeyTULANYUKXDJPPF-UHFFFAOYSA-N
XLogP-0.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 163983654) is 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C1C1C=CC2S1(=O)=O.
What is the InChIKey of 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TULANYUKXDJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5S/c9-7-5-3-1-2-4(14(3,11)12)6(5)8(10)13-7/h1-6H.
What are the key properties of 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 214.20 g/mol, XLogP of -0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-4-oxa-10λ6-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 163983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).