(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one

C11H10O3S — CID 139204725

IUPAC(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/c2cccs2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C11H10O3S/c12-10-7(5-9-2-1-3-15-9)4-8-6-13-11(10)14-8/h1-3,5,8,11H,4,6H2/b7-5+/t8-,11+/m0/s1
InChIKeyGGUVJCUZJWCUBN-OKCVOZLHSA-N
MW222.26 g/mol
LogP1.85
Rot. Bonds1

About (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 139204725) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID139204725
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1/C(=C/c2cccs2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C11H10O3S/c12-10-7(5-9-2-1-3-15-9)4-8-6-13-11(10)14-8/h1-3,5,8,11H,4,6H2/b7-5+/t8-,11+/m0/s1
InChIKeyGGUVJCUZJWCUBN-OKCVOZLHSA-N
XLogP1.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 139204725) is (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1/C(=C/c2cccs2)C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is GGUVJCUZJWCUBN-OKCVOZLHSA-N. The full InChI is InChI=1S/C11H10O3S/c12-10-7(5-9-2-1-3-15-9)4-8-6-13-11(10)14-8/h1-3,5,8,11H,4,6H2/b7-5+/t8-,11+/m0/s1.
What are the key properties of (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 222.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 139204725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).