8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione

C20H18O8S2 — CID 159702936

IUPAC8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione
SMILESO=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C23CSCC12C1CCC3O1
InChIInChI=1S/C10H10O4S.C10H8O4S/c2*11-7-9-3-15-4-10(9,8(12)14-7)6-2-1-5(9)13-6/h5-6H,1-4H2;1-2,5-6H,3-4H2
InChIKeyMXVWUNCOLOZGNG-UHFFFAOYSA-N
MW450.49 g/mol
LogP0.48
Rot. Bonds

About 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione

8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione (PubChem CID 159702936) has the molecular formula C20H18O8S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione.

Molecular Properties

Compound Name8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione
PubChem CID159702936
Molecular FormulaC20H18O8S2
Molecular Weight450.49 g/mol
Exact Mass450.04
IUPAC Name8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione
SMILESO=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C23CSCC12C1CCC3O1
InChIInChI=1S/C10H10O4S.C10H8O4S/c2*11-7-9-3-15-4-10(9,8(12)14-7)6-2-1-5(9)13-6/h5-6H,1-4H2;1-2,5-6H,3-4H2
InChIKeyMXVWUNCOLOZGNG-UHFFFAOYSA-N
XLogP0.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione with MolForge

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Related Compounds

4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane
CID 159648237
11-oxido-8,13-dioxa-11-azatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 163840762
spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
CID 174808889
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86676020
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89307420
8-oxatetracyclo[3.2.1.12,4.02,4]non-6-ene
CID 15469455
(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
CID 10641844
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 159846951
(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
CID 125035077

Frequently Asked Questions

What is the IUPAC name of 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione?
The IUPAC name of 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione (CID 159702936) is 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione.
What is the SMILES notation for 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione?
The canonical SMILES for 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione is O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C23CSCC12C1CCC3O1.
What is the InChIKey of 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione?
The InChIKey is MXVWUNCOLOZGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S.C10H8O4S/c2*11-7-9-3-15-4-10(9,8(12)14-7)6-2-1-5(9)13-6/h5-6H,1-4H2;1-2,5-6H,3-4H2.
What are the key properties of 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione?
8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione has a molecular weight of 450.49 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione is sourced from PubChem (CID 159702936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).