methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate

C23H28O13S — CID 102478996

IUPACmethyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1C[C@@]2(OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O1)[C@@H]2OC(C)=O
InChIInChI=1S/C23H28O13S/c1-12-6-8-16(9-7-12)37(28,29)36-19(21(27)30-5)17-10-23(35-15(4)26)18(11-31-13(2)24)34-22(33-17)20(23)32-14(3)25/h6-9,17-20,22H,10-11H2,1-5H3/t17-,18+,19-,20-,22+,23+/m0/s1
InChIKeyBENKTQPFQIQXEP-PQNCRPGBSA-N
MW544.53 g/mol
LogP0.55
Rot. Bonds9

About methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate

methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 102478996) has the molecular formula C23H28O13S and a molecular weight of 544.53 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID102478996
Molecular FormulaC23H28O13S
Molecular Weight544.53 g/mol
Exact Mass544.13
IUPAC Namemethyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1C[C@@]2(OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O1)[C@@H]2OC(C)=O
InChIInChI=1S/C23H28O13S/c1-12-6-8-16(9-7-12)37(28,29)36-19(21(27)30-5)17-10-23(35-15(4)26)18(11-31-13(2)24)34-22(33-17)20(23)32-14(3)25/h6-9,17-20,22H,10-11H2,1-5H3/t17-,18+,19-,20-,22+,23+/m0/s1
InChIKeyBENKTQPFQIQXEP-PQNCRPGBSA-N
XLogP0.55
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Related Compounds

[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
[(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
[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
1-O-acetyl-2,3,6-tri-O-methyl-5-O-p-toluenesulfonyl-alpha-d-glucofuranose
CID 129829692
[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
CID 134878050
[(3R,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
CID 134973443
[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
CID 134973445
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512
[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate
CID 10506718

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate (CID 102478996) is methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate is COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1C[C@@]2(OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O1)[C@@H]2OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is BENKTQPFQIQXEP-PQNCRPGBSA-N. The full InChI is InChI=1S/C23H28O13S/c1-12-6-8-16(9-7-12)37(28,29)36-19(21(27)30-5)17-10-23(35-15(4)26)18(11-31-13(2)24)34-22(33-17)20(23)32-14(3)25/h6-9,17-20,22H,10-11H2,1-5H3/t17-,18+,19-,20-,22+,23+/m0/s1.
What are the key properties of methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 544.53 g/mol, XLogP of 0.55, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 102478996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).