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

C8H8O3S — CID 55250383

IUPAC(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1SC(=O)C2C1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C8H8O3S/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5?,6?
InChIKeyCKSGDNACNWITHQ-LAXKNYFCSA-N
MW184.22 g/mol
LogP0.58
Rot. Bonds

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

(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 55250383) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID55250383
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1SC(=O)C2C1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C8H8O3S/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5?,6?
InChIKeyCKSGDNACNWITHQ-LAXKNYFCSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (CID 55250383) is (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1SC(=O)C2C1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CKSGDNACNWITHQ-LAXKNYFCSA-N. The full InChI is InChI=1S/C8H8O3S/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5?,6?.
What are the key properties of (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 184.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 55250383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).