[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C16H20O8S — CID 10861636

IUPAC[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C16H20O8S/c1-9-4-6-10(7-5-9)25(19,20)21-8-11(17)12-13-14(15(18)22-12)24-16(2,3)23-13/h4-7,11-14,17H,8H2,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyDWNLOYDERJTOJE-MQYQWHSLSA-N
MW372.40 g/mol
LogP0.51
Rot. Bonds5

About [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 10861636) has the molecular formula C16H20O8S and a molecular weight of 372.40 g/mol. Its IUPAC name is [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID10861636
Molecular FormulaC16H20O8S
Molecular Weight372.40 g/mol
Exact Mass372.09
IUPAC Name[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C16H20O8S/c1-9-4-6-10(7-5-9)25(19,20)21-8-11(17)12-13-14(15(18)22-12)24-16(2,3)23-13/h4-7,11-14,17H,8H2,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyDWNLOYDERJTOJE-MQYQWHSLSA-N
XLogP0.51
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
[(2S)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 15613120
[(1S)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 15613127
[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate
CID 90998853
2,3,6-tri-O-methyl-4-O-p-toluenesulfonyl-d-glucose
CID 129829588
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 134864879

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 10861636) is [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is DWNLOYDERJTOJE-MQYQWHSLSA-N. The full InChI is InChI=1S/C16H20O8S/c1-9-4-6-10(7-5-9)25(19,20)21-8-11(17)12-13-14(15(18)22-12)24-16(2,3)23-13/h4-7,11-14,17H,8H2,1-3H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 372.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).