methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate

C17H22O9S — CID 86591977

IUPACmethyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
SMILESCOC(=O)[C@]12O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](O)[C@H]1OC(C)(C)O2
InChIInChI=1S/C17H22O9S/c1-10-5-7-11(8-6-10)27(20,21)23-9-12-13(18)14-17(24-12,15(19)22-4)26-16(2,3)25-14/h5-8,12-14,18H,9H2,1-4H3/t12-,13+,14-,17+/m1/s1
InChIKeyYMERBCFZKNGJIB-OEUWWYETSA-N
MW402.42 g/mol
LogP0.48
Rot. Bonds5

About methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate

methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate (PubChem CID 86591977) has the molecular formula C17H22O9S and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
PubChem CID86591977
Molecular FormulaC17H22O9S
Molecular Weight402.42 g/mol
Exact Mass402.10
IUPAC Namemethyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
SMILESCOC(=O)[C@]12O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](O)[C@H]1OC(C)(C)O2
InChIInChI=1S/C17H22O9S/c1-10-5-7-11(8-6-10)27(20,21)23-9-12-13(18)14-17(24-12,15(19)22-4)26-16(2,3)25-14/h5-8,12-14,18H,9H2,1-4H3/t12-,13+,14-,17+/m1/s1
InChIKeyYMERBCFZKNGJIB-OEUWWYETSA-N
XLogP0.48
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate 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 methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate (CID 86591977) is methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate is COC(=O)[C@]12O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](O)[C@H]1OC(C)(C)O2.
What is the InChIKey of methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
The InChIKey is YMERBCFZKNGJIB-OEUWWYETSA-N. The full InChI is InChI=1S/C17H22O9S/c1-10-5-7-11(8-6-10)27(20,21)23-9-12-13(18)14-17(24-12,15(19)22-4)26-16(2,3)25-14/h5-8,12-14,18H,9H2,1-4H3/t12-,13+,14-,17+/m1/s1.
What are the key properties of methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate is sourced from PubChem (CID 86591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).