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

C16H17BrO3S — CID 59584599

IUPAC(1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1c(Br)sc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C16H17BrO3S/c1-3-7-10(6(2)21-16(7)17)13-14(18)11-8-4-5-9(20-8)12(11)15(13)19/h8-9,11-13H,3-5H2,1-2H3/t8-,9+,11+,12-,13?
InChIKeyIXJVOKSOHYSQCY-ZSUSHSBXSA-N
MW369.28 g/mol
LogP3.41
Rot. Bonds2

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

(1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584599) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584599
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name(1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1c(Br)sc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C16H17BrO3S/c1-3-7-10(6(2)21-16(7)17)13-14(18)11-8-4-5-9(20-8)12(11)15(13)19/h8-9,11-13H,3-5H2,1-2H3/t8-,9+,11+,12-,13?
InChIKeyIXJVOKSOHYSQCY-ZSUSHSBXSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584599) is (1S,2S,6R,7R)-4-(5-bromo-4-ethyl-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-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1c(Br)sc(C)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-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is IXJVOKSOHYSQCY-ZSUSHSBXSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-3-7-10(6(2)21-16(7)17)13-14(18)11-8-4-5-9(20-8)12(11)15(13)19/h8-9,11-13H,3-5H2,1-2H3/t8-,9+,11+,12-,13?.
What are the key properties of (1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 369.28 g/mol, XLogP of 3.41, 2 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-(5-bromo-4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).