(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one

C9H10O4S2 — CID 102124261

IUPAC(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one
SMILESO=C1O[C@@H]2C=C[C@H]1CC21S(=O)CCS1=O
InChIInChI=1S/C9H10O4S2/c10-8-6-1-2-7(13-8)9(5-6)14(11)3-4-15(9)12/h1-2,6-7H,3-5H2/t6-,7+,9?,14?,15?/m0/s1
InChIKeyCZKBLJRWMXUIPT-ZHZJDPQLSA-N
MW246.31 g/mol
LogP-0.30
Rot. Bonds

About (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one

(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one (PubChem CID 102124261) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one.

Molecular Properties

Compound Name(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one
PubChem CID102124261
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Name(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one
SMILESO=C1O[C@@H]2C=C[C@H]1CC21S(=O)CCS1=O
InChIInChI=1S/C9H10O4S2/c10-8-6-1-2-7(13-8)9(5-6)14(11)3-4-15(9)12/h1-2,6-7H,3-5H2/t6-,7+,9?,14?,15?/m0/s1
InChIKeyCZKBLJRWMXUIPT-ZHZJDPQLSA-N
XLogP-0.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 122405491
(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one
CID 122412201
(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one
CID 98059330
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 142991530
(1R,4R)-8,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678411
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051
9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one
CID 130147789
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985
2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione
CID 140968360
(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one
CID 102076970
[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate
CID 139933881

Frequently Asked Questions

What is the IUPAC name of (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one?
The IUPAC name of (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one (CID 102124261) is (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one.
What is the SMILES notation for (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one?
The canonical SMILES for (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one is O=C1O[C@@H]2C=C[C@H]1CC21S(=O)CCS1=O.
What is the InChIKey of (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one?
The InChIKey is CZKBLJRWMXUIPT-ZHZJDPQLSA-N. The full InChI is InChI=1S/C9H10O4S2/c10-8-6-1-2-7(13-8)9(5-6)14(11)3-4-15(9)12/h1-2,6-7H,3-5H2/t6-,7+,9?,14?,15?/m0/s1.
What are the key properties of (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one?
(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one has a molecular weight of 246.31 g/mol, XLogP of -0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one is sourced from PubChem (CID 102124261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).