(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C8H6O3S — CID 11480831

IUPAC(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1[C@@H]1C=C[C@H]2S1
InChIInChI=1S/C8H6O3S/c9-7-5-3-1-2-4(12-3)6(5)8(10)11-7/h1-6H/t3-,4+,5?,6?
InChIKeyZGSSIOKYUYILHI-LAXKNYFCSA-N
MW182.20 g/mol
LogP0.36
Rot. Bonds

About (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11480831) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11480831
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1[C@@H]1C=C[C@H]2S1
InChIInChI=1S/C8H6O3S/c9-7-5-3-1-2-4(12-3)6(5)8(10)11-7/h1-6H/t3-,4+,5?,6?
InChIKeyZGSSIOKYUYILHI-LAXKNYFCSA-N
XLogP0.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11480831) is (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C1[C@@H]1C=C[C@H]2S1.
What is the InChIKey of (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZGSSIOKYUYILHI-LAXKNYFCSA-N. The full InChI is InChI=1S/C8H6O3S/c9-7-5-3-1-2-4(12-3)6(5)8(10)11-7/h1-6H/t3-,4+,5?,6?.
What are the key properties of (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 182.20 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11480831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).