[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C14H22O10S — CID 41154415

IUPAC[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](COS(C)(=O)=O)OC(C)=O
InChIInChI=1S/C14H22O10S/c1-7(15)20-9(6-19-25(5,17)18)10-11(21-8(2)16)12-13(22-10)24-14(3,4)23-12/h9-13H,6H2,1-5H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyGACYQHCHYHMTIS-BNDIWNMDSA-N
MW382.39 g/mol
LogP-0.30
Rot. Bonds6

About [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 41154415) has the molecular formula C14H22O10S and a molecular weight of 382.39 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID41154415
Molecular FormulaC14H22O10S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC Name[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](COS(C)(=O)=O)OC(C)=O
InChIInChI=1S/C14H22O10S/c1-7(15)20-9(6-19-25(5,17)18)10-11(21-8(2)16)12-13(22-10)24-14(3,4)23-12/h9-13H,6H2,1-5H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyGACYQHCHYHMTIS-BNDIWNMDSA-N
XLogP-0.30
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate with MolForge

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Related Compounds

[(2R)-2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
CID 14077994
[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 122699293
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
[(3aR,5S,6S,6aR)-5-[(1R)-1-amino-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 101487207
[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102370544
[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102420938
[(3aR,5R,6S,6aR)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 24903503
[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate
CID 101221240
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-sulfooxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-sulfooxyethyl] 2-methylprop-2-enoate
CID 122398481
[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
CID 23659756

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 41154415) is [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](COS(C)(=O)=O)OC(C)=O.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is GACYQHCHYHMTIS-BNDIWNMDSA-N. The full InChI is InChI=1S/C14H22O10S/c1-7(15)20-9(6-19-25(5,17)18)10-11(21-8(2)16)12-13(22-10)24-14(3,4)23-12/h9-13H,6H2,1-5H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 382.39 g/mol, XLogP of -0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 41154415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).