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

C15H16O3S — CID 59584603

IUPAC(1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1sccc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C15H16O3S/c1-2-10-7(5-6-19-10)11-14(16)12-8-3-4-9(18-8)13(12)15(11)17/h5-6,8-9,11-13H,2-4H2,1H3/t8-,9+,11?,12+,13-
InChIKeyIDIGFTZQOAYZLU-QNJYNDSHSA-N
MW276.36 g/mol
LogP2.34
Rot. Bonds2

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

(1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59584603) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59584603
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1sccc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C15H16O3S/c1-2-10-7(5-6-19-10)11-14(16)12-8-3-4-9(18-8)13(12)15(11)17/h5-6,8-9,11-13H,2-4H2,1H3/t8-,9+,11?,12+,13-
InChIKeyIDIGFTZQOAYZLU-QNJYNDSHSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.34
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-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59584603) is (1S,2S,6R,7R)-4-(2-ethylthiophen-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-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1sccc1C1C(=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-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is IDIGFTZQOAYZLU-QNJYNDSHSA-N. The full InChI is InChI=1S/C15H16O3S/c1-2-10-7(5-6-19-10)11-14(16)12-8-3-4-9(18-8)13(12)15(11)17/h5-6,8-9,11-13H,2-4H2,1H3/t8-,9+,11?,12+,13-.
What are the key properties of (1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 276.36 g/mol, XLogP of 2.34, 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-(2-ethylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59584603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).