(1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C14H13BrO3S — CID 59584650

IUPAC(1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1scc(Br)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C14H13BrO3S/c1-5-9(6(15)4-19-5)12-13(16)10-7-2-3-8(18-7)11(10)14(12)17/h4,7-8,10-12H,2-3H2,1H3/t7-,8+,10+,11-,12?
InChIKeyQUYFBHVDZLZAIL-WSLGOKMXSA-N
MW341.23 g/mol
LogP2.85
Rot. Bonds1

About (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584650) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584650
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name(1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1scc(Br)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C14H13BrO3S/c1-5-9(6(15)4-19-5)12-13(16)10-7-2-3-8(18-7)11(10)14(12)17/h4,7-8,10-12H,2-3H2,1H3/t7-,8+,10+,11-,12?
InChIKeyQUYFBHVDZLZAIL-WSLGOKMXSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584650) is (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1scc(Br)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QUYFBHVDZLZAIL-WSLGOKMXSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-5-9(6(15)4-19-5)12-13(16)10-7-2-3-8(18-7)11(10)14(12)17/h4,7-8,10-12H,2-3H2,1H3/t7-,8+,10+,11-,12?.
What are the key properties of (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 341.23 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(4-bromo-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).