(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol

C9H14O5S — CID 118104085

IUPAC(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol
SMILESCC1C2OS(=O)(=O)C3CC1(C)OC23CO
InChIInChI=1S/C9H14O5S/c1-5-7-9(4-10)6(15(11,12)13-7)3-8(5,2)14-9/h5-7,10H,3-4H2,1-2H3
InChIKeySZWVUOMTKDVEGM-UHFFFAOYSA-N
MW234.27 g/mol
LogP-0.36
Rot. Bonds1

About (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol

(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol (PubChem CID 118104085) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol.

Molecular Properties

Compound Name(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol
PubChem CID118104085
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol
SMILESCC1C2OS(=O)(=O)C3CC1(C)OC23CO
InChIInChI=1S/C9H14O5S/c1-5-7-9(4-10)6(15(11,12)13-7)3-8(5,2)14-9/h5-7,10H,3-4H2,1-2H3
InChIKeySZWVUOMTKDVEGM-UHFFFAOYSA-N
XLogP-0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol?
The IUPAC name of (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol (CID 118104085) is (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol.
What is the SMILES notation for (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol?
The canonical SMILES for (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol is CC1C2OS(=O)(=O)C3CC1(C)OC23CO.
What is the InChIKey of (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol?
The InChIKey is SZWVUOMTKDVEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-5-7-9(4-10)6(15(11,12)13-7)3-8(5,2)14-9/h5-7,10H,3-4H2,1-2H3.
What are the key properties of (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol?
(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol has a molecular weight of 234.27 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol is sourced from PubChem (CID 118104085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).