[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate

C25H28O10S — CID 570513

IUPAC[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate
SMILESCC(=O)OC1C(C(COC(=O)c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)OC2OC(C)(C)OC21
InChIInChI=1S/C25H28O10S/c1-15-10-12-18(13-11-15)36(28,29)35-19(14-30-23(27)17-8-6-5-7-9-17)20-21(31-16(2)26)22-24(32-20)34-25(3,4)33-22/h5-13,19-22,24H,14H2,1-4H3
InChIKeyFWCLUCLZUHIZSN-UHFFFAOYSA-N
MW520.56 g/mol
LogP2.73
Rot. Bonds8

About [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate

[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate (PubChem CID 570513) has the molecular formula C25H28O10S and a molecular weight of 520.56 g/mol. Its IUPAC name is [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate.

Molecular Properties

Compound Name[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate
PubChem CID570513
Molecular FormulaC25H28O10S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC Name[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate
SMILESCC(=O)OC1C(C(COC(=O)c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)OC2OC(C)(C)OC21
InChIInChI=1S/C25H28O10S/c1-15-10-12-18(13-11-15)36(28,29)35-19(14-30-23(27)17-8-6-5-7-9-17)20-21(31-16(2)26)22-24(32-20)34-25(3,4)33-22/h5-13,19-22,24H,14H2,1-4H3
InChIKeyFWCLUCLZUHIZSN-UHFFFAOYSA-N
XLogP2.73
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate with MolForge

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Related Compounds

2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
CID 10950541
[2,2-Dimethyl-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 236117
[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10$l^{6}-thiadispiro[4.1.4^{7}.2^{5}]tridec-8-en-12-yl]methyl benzoate
CID 15958337
[3-Benzoyloxy-2-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 260901
(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 265913
alpha-D-Glucopyranoside, methyl, 3-benzoate 2,6-bis(4-methylbenzenesulfonate)
CID 10077417
(S)-(-)-1-Benzoyloxy-2-benzyloxy-3-tosyloxypropane
CID 13356681
1,3-Propanediol, 2-(phenylmethoxy)-, benzoate 4-methylbenzenesulfonate, (R)-
CID 13356682
2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate-1-methanesulfonate
CID 14889593
[2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
CID 2825813
[(2R)-2-acetyloxy-2-[(2R,3R)-3-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177660867
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925

Frequently Asked Questions

What is the IUPAC name of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
The IUPAC name of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate (CID 570513) is [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate.
What is the SMILES notation for [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
The canonical SMILES for [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate is CC(=O)OC1C(C(COC(=O)c2ccccc2)OS(=O)(=O)c2ccc(C)cc2)OC2OC(C)(C)OC21.
What is the InChIKey of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
The InChIKey is FWCLUCLZUHIZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O10S/c1-15-10-12-18(13-11-15)36(28,29)35-19(14-30-23(27)17-8-6-5-7-9-17)20-21(31-16(2)26)22-24(32-20)34-25(3,4)33-22/h5-13,19-22,24H,14H2,1-4H3.
What are the key properties of [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
[2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate has a molecular weight of 520.56 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(4-methylphenyl)sulfonyloxyethyl] benzoate is sourced from PubChem (CID 570513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).