(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide

C8H12O6S2 — CID 11871441

IUPAC(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
SMILESO=S1(=O)C[C@@H]2O[C@@H]3CS(=O)(=O)C[C@@H]3O[C@@H]2C1
InChIInChI=1S/C8H12O6S2/c9-15(10)1-5-6(2-15)14-8-4-16(11,12)3-7(8)13-5/h5-8H,1-4H2/t5-,6+,7+,8-
InChIKeyGTZVEFNTTZDOIJ-SOSBWXJGSA-N
MW268.31 g/mol
LogP-1.64
Rot. Bonds

About (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide

(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide (PubChem CID 11871441) has the molecular formula C8H12O6S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide.

Molecular Properties

Compound Name(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
PubChem CID11871441
Molecular FormulaC8H12O6S2
Molecular Weight268.31 g/mol
Exact Mass268.01
IUPAC Name(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
SMILESO=S1(=O)C[C@@H]2O[C@@H]3CS(=O)(=O)C[C@@H]3O[C@@H]2C1
InChIInChI=1S/C8H12O6S2/c9-15(10)1-5-6(2-15)14-8-4-16(11,12)3-7(8)13-5/h5-8H,1-4H2/t5-,6+,7+,8-
InChIKeyGTZVEFNTTZDOIJ-SOSBWXJGSA-N
XLogP-1.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide?
The IUPAC name of (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide (CID 11871441) is (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide.
What is the SMILES notation for (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide?
The canonical SMILES for (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide is O=S1(=O)C[C@@H]2O[C@@H]3CS(=O)(=O)C[C@@H]3O[C@@H]2C1.
What is the InChIKey of (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide?
The InChIKey is GTZVEFNTTZDOIJ-SOSBWXJGSA-N. The full InChI is InChI=1S/C8H12O6S2/c9-15(10)1-5-6(2-15)14-8-4-16(11,12)3-7(8)13-5/h5-8H,1-4H2/t5-,6+,7+,8-.
What are the key properties of (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide?
(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide has a molecular weight of 268.31 g/mol, XLogP of -1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide is sourced from PubChem (CID 11871441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).