[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate

C27H34O10S2 — CID 129431441

IUPAC[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1[C@H]([C@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)O[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C27H34O10S2/c1-18-7-11-20(12-8-18)38(28,29)33-17-22(37-39(30,31)21-13-9-19(2)10-14-21)23-24(32-3)25-26(34-23)36-27(35-25)15-5-4-6-16-27/h7-14,22-26H,4-6,15-17H2,1-3H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyRUSOIGRHRSUOBC-FZPKUJNRSA-N
MW582.69 g/mol
LogP3.60
Rot. Bonds9

About [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate

[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate (PubChem CID 129431441) has the molecular formula C27H34O10S2 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
PubChem CID129431441
Molecular FormulaC27H34O10S2
Molecular Weight582.69 g/mol
Exact Mass582.16
IUPAC Name[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1[C@H]([C@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)O[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C27H34O10S2/c1-18-7-11-20(12-8-18)38(28,29)33-17-22(37-39(30,31)21-13-9-19(2)10-14-21)23-24(32-3)25-26(34-23)36-27(35-25)15-5-4-6-16-27/h7-14,22-26H,4-6,15-17H2,1-3H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyRUSOIGRHRSUOBC-FZPKUJNRSA-N
XLogP3.60
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S)-2-[(3aR,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 124587561
[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate
CID 59919073
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(Z)-prop-1-enoxy]ethyl] 4-[tert-butyl(dimethyl)silyl]oxybenzenesulfonate
CID 10896877
(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
CID 129359767
[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102370544
[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)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 95239931
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 102501624
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate (CID 129431441) is [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate is CO[C@@H]1[C@H]([C@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)O[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
The InChIKey is RUSOIGRHRSUOBC-FZPKUJNRSA-N. The full InChI is InChI=1S/C27H34O10S2/c1-18-7-11-20(12-8-18)38(28,29)33-17-22(37-39(30,31)21-13-9-19(2)10-14-21)23-24(32-3)25-26(34-23)36-27(35-25)15-5-4-6-16-27/h7-14,22-26H,4-6,15-17H2,1-3H3/t22-,23-,24+,25+,26+/m0/s1.
What are the key properties of [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate has a molecular weight of 582.69 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 129431441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).