[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate

C12H22O10S2 — CID 11143624

IUPAC[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCO[C@@H]1O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H22O10S2/c1-12(2)20-9-8(19-11(17-3)10(9)21-12)7(22-24(5,15)16)6-18-23(4,13)14/h7-11H,6H2,1-5H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyCBEMCDFIYCMBIZ-ISUQUUIWSA-N
MW390.43 g/mol
LogP-0.80
Rot. Bonds7

About [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate

[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate (PubChem CID 11143624) has the molecular formula C12H22O10S2 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate
PubChem CID11143624
Molecular FormulaC12H22O10S2
Molecular Weight390.43 g/mol
Exact Mass390.07
IUPAC Name[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCO[C@@H]1O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H22O10S2/c1-12(2)20-9-8(19-11(17-3)10(9)21-12)7(22-24(5,15)16)6-18-23(4,13)14/h7-11H,6H2,1-5H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyCBEMCDFIYCMBIZ-ISUQUUIWSA-N
XLogP-0.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate (CID 11143624) is [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate is CO[C@@H]1O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The InChIKey is CBEMCDFIYCMBIZ-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H22O10S2/c1-12(2)20-9-8(19-11(17-3)10(9)21-12)7(22-24(5,15)16)6-18-23(4,13)14/h7-11H,6H2,1-5H3/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
[(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate has a molecular weight of 390.43 g/mol, XLogP of -0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonyloxyethyl] methanesulfonate is sourced from PubChem (CID 11143624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).