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

C9H10O3S — CID 3080104

IUPAC(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)SC(=O)[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C9H10O3S/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1
InChIKeyOPYUMCPVGZEXMD-OLHMAJIHSA-N
MW198.24 g/mol
LogP0.97
Rot. Bonds

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

(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3080104) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3080104
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)SC(=O)[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C9H10O3S/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1
InChIKeyOPYUMCPVGZEXMD-OLHMAJIHSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.97
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 (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3080104) is (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@]12C(=O)SC(=O)[C@@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OPYUMCPVGZEXMD-OLHMAJIHSA-N. The full InChI is InChI=1S/C9H10O3S/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 198.24 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3080104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).