[2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate

C17H24O8S — CID 134880025

IUPAC[2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCOC(OC)C1OC(C)(C)OC1C(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O8S/c1-11-6-8-12(9-7-11)26(19,20)23-10-13(18)14-15(16(21-4)22-5)25-17(2,3)24-14/h6-9,14-16H,10H2,1-5H3
InChIKeyWFADMPRQYUVCBO-UHFFFAOYSA-N
MW388.44 g/mol
LogP1.41
Rot. Bonds8

About [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate

[2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 134880025) has the molecular formula C17H24O8S and a molecular weight of 388.44 g/mol. Its IUPAC name is [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID134880025
Molecular FormulaC17H24O8S
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name[2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCOC(OC)C1OC(C)(C)OC1C(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O8S/c1-11-6-8-12(9-7-11)26(19,20)23-10-13(18)14-15(16(21-4)22-5)25-17(2,3)24-14/h6-9,14-16H,10H2,1-5H3
InChIKeyWFADMPRQYUVCBO-UHFFFAOYSA-N
XLogP1.41
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
[(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
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
Methyl 2,3-o-(1-methylethylidene)-4-o-[(4-methylphenyl)sulfonyl]pentopyranoside
CID 253937
[(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
[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 11529707
[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
[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 90833798
[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 89081049
(6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl) 4-methylbenzenesulfonate
CID 257258

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 134880025) is [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate is COC(OC)C1OC(C)(C)OC1C(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is WFADMPRQYUVCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8S/c1-11-6-8-12(9-7-11)26(19,20)23-10-13(18)14-15(16(21-4)22-5)25-17(2,3)24-14/h6-9,14-16H,10H2,1-5H3.
What are the key properties of [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
[2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 388.44 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134880025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).