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

C18H16O3S2 — CID 59584651

IUPAC(1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1sc(-c2cccs2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H16O3S2/c1-8-9(7-13(23-8)12-3-2-6-22-12)14-17(19)15-10-4-5-11(21-10)16(15)18(14)20/h2-3,6-7,10-11,14-16H,4-5H2,1H3/t10-,11+,14?,15+,16-
InChIKeyJLROHFQRBAXUNB-PQXXICTMSA-N
MW344.46 g/mol
LogP3.81
Rot. Bonds2

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

(1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584651) has the molecular formula C18H16O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584651
Molecular FormulaC18H16O3S2
Molecular Weight344.46 g/mol
Exact Mass344.05
IUPAC Name(1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1sc(-c2cccs2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H16O3S2/c1-8-9(7-13(23-8)12-3-2-6-22-12)14-17(19)15-10-4-5-11(21-10)16(15)18(14)20/h2-3,6-7,10-11,14-16H,4-5H2,1H3/t10-,11+,14?,15+,16-
InChIKeyJLROHFQRBAXUNB-PQXXICTMSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-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-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584651) is (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1sc(-c2cccs2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JLROHFQRBAXUNB-PQXXICTMSA-N. The full InChI is InChI=1S/C18H16O3S2/c1-8-9(7-13(23-8)12-3-2-6-22-12)14-17(19)15-10-4-5-11(21-10)16(15)18(14)20/h2-3,6-7,10-11,14-16H,4-5H2,1H3/t10-,11+,14?,15+,16-.
What are the key properties of (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 344.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).