[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate

C9H14O7S — CID 11230891

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](COS(C)(=O)=O)OC(=O)[C@@H]2O1
InChIInChI=1S/C9H14O7S/c1-9(2)15-6-5(4-13-17(3,11)12)14-8(10)7(6)16-9/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1
InChIKeyDHDJYKFZAGNFLU-FSDSQADBSA-N
MW266.27 g/mol
LogP-0.59
Rot. Bonds3

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate (PubChem CID 11230891) has the molecular formula C9H14O7S and a molecular weight of 266.27 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
PubChem CID11230891
Molecular FormulaC9H14O7S
Molecular Weight266.27 g/mol
Exact Mass266.05
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](COS(C)(=O)=O)OC(=O)[C@@H]2O1
InChIInChI=1S/C9H14O7S/c1-9(2)15-6-5(4-13-17(3,11)12)14-8(10)7(6)16-9/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1
InChIKeyDHDJYKFZAGNFLU-FSDSQADBSA-N
XLogP-0.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate (CID 11230891) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate is CC1(C)O[C@@H]2[C@@H](COS(C)(=O)=O)OC(=O)[C@@H]2O1.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The InChIKey is DHDJYKFZAGNFLU-FSDSQADBSA-N. The full InChI is InChI=1S/C9H14O7S/c1-9(2)15-6-5(4-13-17(3,11)12)14-8(10)7(6)16-9/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate has a molecular weight of 266.27 g/mol, XLogP of -0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 11230891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).