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

C9H16O7S — CID 18393341

IUPAC[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid
SMILESCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H16O7S/c1-9(2)15-6-5(4-17(10,11)12)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3,(H,10,11,12)/t5-,6-,7-,8-/m1/s1
InChIKeyYGSIZLWCZAEMGA-WCTZXXKLSA-N
MW268.29 g/mol
LogP-0.23
Rot. Bonds3

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

[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid (PubChem CID 18393341) has the molecular formula C9H16O7S and a molecular weight of 268.29 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid
PubChem CID18393341
Molecular FormulaC9H16O7S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Name[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid
SMILESCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H16O7S/c1-9(2)15-6-5(4-17(10,11)12)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3,(H,10,11,12)/t5-,6-,7-,8-/m1/s1
InChIKeyYGSIZLWCZAEMGA-WCTZXXKLSA-N
XLogP-0.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid?
The IUPAC name of [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid (CID 18393341) is [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid is CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid?
The InChIKey is YGSIZLWCZAEMGA-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H16O7S/c1-9(2)15-6-5(4-17(10,11)12)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3,(H,10,11,12)/t5-,6-,7-,8-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid?
[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid is sourced from PubChem (CID 18393341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).