(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one

C9H10O4S2 — CID 122412201

IUPAC(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one
SMILESO=C1C=C[C@H]2CC3([C@@H]1O2)[S@@](=O)CC[S@@]3=O
InChIInChI=1S/C9H10O4S2/c10-7-2-1-6-5-9(8(7)13-6)14(11)3-4-15(9)12/h1-2,6,8H,3-5H2/t6-,8+,14-,15-/m0/s1
InChIKeyQFIBRHCRIXPJBH-ALAWVMQKSA-N
MW246.31 g/mol
LogP-0.51
Rot. Bonds

About (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one

(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one (PubChem CID 122412201) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one.

Molecular Properties

Compound Name(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one
PubChem CID122412201
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Name(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one
SMILESO=C1C=C[C@H]2CC3([C@@H]1O2)[S@@](=O)CC[S@@]3=O
InChIInChI=1S/C9H10O4S2/c10-7-2-1-6-5-9(8(7)13-6)14(11)3-4-15(9)12/h1-2,6,8H,3-5H2/t6-,8+,14-,15-/m0/s1
InChIKeyQFIBRHCRIXPJBH-ALAWVMQKSA-N
XLogP-0.51
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 ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one with MolForge

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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
(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one
CID 102124261
(2R)-2-phenyl-1-oxa-4λ4,8λ4-dithiaspiro[2.5]octane 4,8-dioxide
CID 10706239
(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide
CID 10589628
(2R,6S)-2,6-dimethyl-2H-pyran-5-one
CID 10749188
(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione
CID 101429488
(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
CID 101360974
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
8-oxabicyclo[3.2.1]oct-6-en-3-one;yttrium
CID 135045719
[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone
CID 139187670
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one
CID 125486133

Frequently Asked Questions

What is the IUPAC name of (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one?
The IUPAC name of (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) is (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one.
What is the SMILES notation for (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one?
The canonical SMILES for (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one is O=C1C=C[C@H]2CC3([C@@H]1O2)[S@@](=O)CC[S@@]3=O.
What is the InChIKey of (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one?
The InChIKey is QFIBRHCRIXPJBH-ALAWVMQKSA-N. The full InChI is InChI=1S/C9H10O4S2/c10-7-2-1-6-5-9(8(7)13-6)14(11)3-4-15(9)12/h1-2,6,8H,3-5H2/t6-,8+,14-,15-/m0/s1.
What are the key properties of (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one?
(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one has a molecular weight of 246.31 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one is sourced from PubChem (CID 122412201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).