[(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate

C10H16O7S — CID 90477987

IUPAC[(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[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@]2(C)O1
InChIInChI=1S/C10H16O7S/c1-9(2)16-7-6(5-14-18(4,12)13)15-8(11)10(7,3)17-9/h6-7H,5H2,1-4H3/t6-,7-,10-/m1/s1
InChIKeyJIWYXEOJWFRCAJ-BRDIYROLSA-N
MW280.30 g/mol
LogP-0.20
Rot. Bonds3

About [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate

[(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate (PubChem CID 90477987) has the molecular formula C10H16O7S and a molecular weight of 280.30 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
PubChem CID90477987
Molecular FormulaC10H16O7S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name[(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[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@]2(C)O1
InChIInChI=1S/C10H16O7S/c1-9(2)16-7-6(5-14-18(4,12)13)15-8(11)10(7,3)17-9/h6-7H,5H2,1-4H3/t6-,7-,10-/m1/s1
InChIKeyJIWYXEOJWFRCAJ-BRDIYROLSA-N
XLogP-0.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.20
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)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate (CID 90477987) is [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[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@]2(C)O1.
What is the InChIKey of [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The InChIKey is JIWYXEOJWFRCAJ-BRDIYROLSA-N. The full InChI is InChI=1S/C10H16O7S/c1-9(2)16-7-6(5-14-18(4,12)13)15-8(11)10(7,3)17-9/h6-7H,5H2,1-4H3/t6-,7-,10-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate?
[(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate has a molecular weight of 280.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 90477987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).