2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C9H12O6S — CID 118968626

IUPAC2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2C(OCC3CO3)C3CC1C2O3
InChIInChI=1S/C9H12O6S/c10-16(11)6-1-5-7(13-3-4-2-12-4)9(15-16)8(6)14-5/h4-9H,1-3H2
InChIKeyRICCKKQMIYNNOS-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.96
Rot. Bonds3

About 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 118968626) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID118968626
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Name2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2C(OCC3CO3)C3CC1C2O3
InChIInChI=1S/C9H12O6S/c10-16(11)6-1-5-7(13-3-4-2-12-4)9(15-16)8(6)14-5/h4-9H,1-3H2
InChIKeyRICCKKQMIYNNOS-UHFFFAOYSA-N
XLogP-0.96
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 118968626) is 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is O=S1(=O)OC2C(OCC3CO3)C3CC1C2O3.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is RICCKKQMIYNNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S/c10-16(11)6-1-5-7(13-3-4-2-12-4)9(15-16)8(6)14-5/h4-9H,1-3H2.
What are the key properties of 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 248.26 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 118968626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).