(1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione

C10H12O3S — CID 3080105

IUPAC(1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)SC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H12O3S/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
InChIKeyJYRAGSXFSDKNJV-XCVPVQRUSA-N
MW212.27 g/mol
LogP1.36
Rot. Bonds

About (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3080105) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3080105
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)SC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H12O3S/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
InChIKeyJYRAGSXFSDKNJV-XCVPVQRUSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.36
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,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3080105) is (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@]12C(=O)SC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JYRAGSXFSDKNJV-XCVPVQRUSA-N. The full InChI is InChI=1S/C10H12O3S/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-.
What are the key properties of (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 212.27 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3080105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).