methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate

C17H22O9S — CID 593175

IUPACmethyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate
SMILESCOC(=O)C12OC(C)(C)OC1OC(COS(=O)(=O)c1ccc(C)cc1)C2O
InChIInChI=1S/C17H22O9S/c1-10-5-7-11(8-6-10)27(20,21)23-9-12-13(18)17(14(19)22-4)15(24-12)25-16(2,3)26-17/h5-8,12-13,15,18H,9H2,1-4H3
InChIKeySNJVQZHULQNWQY-UHFFFAOYSA-N
MW402.42 g/mol
LogP0.48
Rot. Bonds5

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

methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate (PubChem CID 593175) has the molecular formula C17H22O9S and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate
PubChem CID593175
Molecular FormulaC17H22O9S
Molecular Weight402.42 g/mol
Exact Mass402.10
IUPAC Namemethyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate
SMILESCOC(=O)C12OC(C)(C)OC1OC(COS(=O)(=O)c1ccc(C)cc1)C2O
InChIInChI=1S/C17H22O9S/c1-10-5-7-11(8-6-10)27(20,21)23-9-12-13(18)17(14(19)22-4)15(24-12)25-16(2,3)26-17/h5-8,12-13,15,18H,9H2,1-4H3
InChIKeySNJVQZHULQNWQY-UHFFFAOYSA-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 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate with MolForge

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Related Compounds

[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 95858582
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate?
The IUPAC name of methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate (CID 593175) is methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate?
The canonical SMILES for methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate is COC(=O)C12OC(C)(C)OC1OC(COS(=O)(=O)c1ccc(C)cc1)C2O.
What is the InChIKey of methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate?
The InChIKey is SNJVQZHULQNWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O9S/c1-10-5-7-11(8-6-10)27(20,21)23-9-12-13(18)17(14(19)22-4)15(24-12)25-16(2,3)26-17/h5-8,12-13,15,18H,9H2,1-4H3.
What are the key properties of methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate?
methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-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 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate is sourced from PubChem (CID 593175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).