[(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

C10H18O8S — CID 24903503

IUPAC[(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
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@H](OS(C)(=O)=O)[C@H]2O1
InChIInChI=1S/C10H18O8S/c1-10(2)16-8-7(18-19(3,13)14)6(5(12)4-11)15-9(8)17-10/h5-9,11-12H,4H2,1-3H3/t5-,6+,7-,8+,9+/m0/s1
InChIKeyZKICNBBPPAKCRV-KVEIKIFDSA-N
MW298.31 g/mol
LogP-1.44
Rot. Bonds4

About [(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

[(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 (PubChem CID 24903503) has the molecular formula C10H18O8S and a molecular weight of 298.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24903503
Molecular FormulaC10H18O8S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name[(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
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@H](OS(C)(=O)=O)[C@H]2O1
InChIInChI=1S/C10H18O8S/c1-10(2)16-8-7(18-19(3,13)14)6(5(12)4-11)15-9(8)17-10/h5-9,11-12H,4H2,1-3H3/t5-,6+,7-,8+,9+/m0/s1
InChIKeyZKICNBBPPAKCRV-KVEIKIFDSA-N
XLogP-1.44
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 4531301
[(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
1-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 135041165
(1R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11782604
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 100942208
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
(1R)-1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)-2-hydroxypropoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11759052
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
1-[(3aR,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 130182424
(1R)-1-[(3aR,5S,6R,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11139473

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@H](OS(C)(=O)=O)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is ZKICNBBPPAKCRV-KVEIKIFDSA-N. The full InChI is InChI=1S/C10H18O8S/c1-10(2)16-8-7(18-19(3,13)14)6(5(12)4-11)15-9(8)17-10/h5-9,11-12H,4H2,1-3H3/t5-,6+,7-,8+,9+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 298.31 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24903503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).