[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid

C8H14O7S — CID 91181553

IUPAC[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid
SMILESCC1(C)OC2O[C@H](CS(=O)(=O)O)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H14O7S/c1-8(2)14-6-5(9)4(3-16(10,11)12)13-7(6)15-8/h4-7,9H,3H2,1-2H3,(H,10,11,12)/t4-,5+,6-,7?/m1/s1
InChIKeyAMIGWJZFTJKYOU-JFRCYRBUSA-N
MW254.26 g/mol
LogP-0.89
Rot. Bonds2

About [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid

[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid (PubChem CID 91181553) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid
PubChem CID91181553
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid
SMILESCC1(C)OC2O[C@H](CS(=O)(=O)O)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H14O7S/c1-8(2)14-6-5(9)4(3-16(10,11)12)13-7(6)15-8/h4-7,9H,3H2,1-2H3,(H,10,11,12)/t4-,5+,6-,7?/m1/s1
InChIKeyAMIGWJZFTJKYOU-JFRCYRBUSA-N
XLogP-0.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
CID 11846774
(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
CID 14252073
[(3aR,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 392874
Sulfonate arsenosugar
CID 101374313
(6-Hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl methanesulfonate
CID 298030
[5-(Hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 496559
3-[5'-Deoxy-5'-(dimethylarsinoyl)-beta-ribofuranosyloxy]-2-hydroxypropanesulfonic acid
CID 6426714
(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate
CID 102384237
[(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
[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methanesulfonic acid
CID 18393342
2,2-Dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 18533950
[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid
CID 18666966

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid?
The IUPAC name of [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid (CID 91181553) is [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid.
What is the SMILES notation for [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid?
The canonical SMILES for [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid is CC1(C)OC2O[C@H](CS(=O)(=O)O)[C@H](O)[C@H]2O1.
What is the InChIKey of [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid?
The InChIKey is AMIGWJZFTJKYOU-JFRCYRBUSA-N. The full InChI is InChI=1S/C8H14O7S/c1-8(2)14-6-5(9)4(3-16(10,11)12)13-7(6)15-8/h4-7,9H,3H2,1-2H3,(H,10,11,12)/t4-,5+,6-,7?/m1/s1.
What are the key properties of [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid?
[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid has a molecular weight of 254.26 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid is sourced from PubChem (CID 91181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).