(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C8H12O3S — CID 58520277

IUPAC(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESC[C@@H]1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C8H12O3S/c1-4-5-2-6-7(3-5)12(9,10)11-8(4)6/h4-8H,2-3H2,1H3/t4-,5?,6?,7?,8?/m1/s1
InChIKeyOZPSTTFPWJTFHZ-BKJPEWSUSA-N
MW188.25 g/mol
LogP0.76
Rot. Bonds

About (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 58520277) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID58520277
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESC[C@@H]1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C8H12O3S/c1-4-5-2-6-7(3-5)12(9,10)11-8(4)6/h4-8H,2-3H2,1H3/t4-,5?,6?,7?,8?/m1/s1
InChIKeyOZPSTTFPWJTFHZ-BKJPEWSUSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide with MolForge

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Related Compounds

2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
CID 159607376
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
CID 118213392
N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
CID 162202640
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
CID 121380643
2-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215489
1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine
CID 149256899
CID 158332809
CID 158332809
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate
CID 158436930
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 58520277) is (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is C[C@@H]1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is OZPSTTFPWJTFHZ-BKJPEWSUSA-N. The full InChI is InChI=1S/C8H12O3S/c1-4-5-2-6-7(3-5)12(9,10)11-8(4)6/h4-8H,2-3H2,1H3/t4-,5?,6?,7?,8?/m1/s1.
What are the key properties of (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 188.25 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 58520277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).