[(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

C17H22O9S — CID 11003940

IUPAC[(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O9S/c1-10-5-7-13(8-6-10)27(20,21)23-9-14-15(24-11(2)18)16(25-12(3)19)17(22-4)26-14/h5-8,14-17H,9H2,1-4H3/t14-,15-,16+,17?/m1/s1
InChIKeyBTSZIVSTTZIUMJ-VPSFDDGASA-N
MW402.42 g/mol
LogP0.94
Rot. Bonds7

About [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

[(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (PubChem CID 11003940) has the molecular formula C17H22O9S and a molecular weight of 402.42 g/mol. Its IUPAC name is [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
PubChem CID11003940
Molecular FormulaC17H22O9S
Molecular Weight402.42 g/mol
Exact Mass402.10
IUPAC Name[(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O9S/c1-10-5-7-13(8-6-10)27(20,21)23-9-14-15(24-11(2)18)16(25-12(3)19)17(22-4)26-14/h5-8,14-17H,9H2,1-4H3/t14-,15-,16+,17?/m1/s1
InChIKeyBTSZIVSTTZIUMJ-VPSFDDGASA-N
XLogP0.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (CID 11003940) is [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is COC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The InChIKey is BTSZIVSTTZIUMJ-VPSFDDGASA-N. The full InChI is InChI=1S/C17H22O9S/c1-10-5-7-13(8-6-10)27(20,21)23-9-14-15(24-11(2)18)16(25-12(3)19)17(22-4)26-14/h5-8,14-17H,9H2,1-4H3/t14-,15-,16+,17?/m1/s1.
What are the key properties of [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate has a molecular weight of 402.42 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-acetyloxy-5-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11003940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).