[(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

C31H36O11S2 — CID 124587561

IUPAC[(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
SMILESCOc1ccc(CO[C@H]2[C@@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36O11S2/c1-20-6-14-24(15-7-20)43(32,33)38-19-26(42-44(34,35)25-16-8-21(2)9-17-25)27-28(29-30(39-27)41-31(3,4)40-29)37-18-22-10-12-23(36-5)13-11-22/h6-17,26-30H,18-19H2,1-5H3/t26-,27+,28+,29-,30+/m0/s1
InChIKeyIVRDTKNGXBFBGW-NAGJOQLLSA-N
MW648.75 g/mol
LogP4.25
Rot. Bonds12

About [(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

[(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 (PubChem CID 124587561) has the molecular formula C31H36O11S2 and a molecular weight of 648.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124587561
Molecular FormulaC31H36O11S2
Molecular Weight648.75 g/mol
Exact Mass648.17
IUPAC Name[(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
SMILESCOc1ccc(CO[C@H]2[C@@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36O11S2/c1-20-6-14-24(15-7-20)43(32,33)38-19-26(42-44(34,35)25-16-8-21(2)9-17-25)27-28(29-30(39-27)41-31(3,4)40-29)37-18-22-10-12-23(36-5)13-11-22/h6-17,26-30H,18-19H2,1-5H3/t26-,27+,28+,29-,30+/m0/s1
InChIKeyIVRDTKNGXBFBGW-NAGJOQLLSA-N
XLogP4.25
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
[(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
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 23258730
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498
[(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
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
CID 11744381
[(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
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CO[C@H]2[C@@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is IVRDTKNGXBFBGW-NAGJOQLLSA-N. The full InChI is InChI=1S/C31H36O11S2/c1-20-6-14-24(15-7-20)43(32,33)38-19-26(42-44(34,35)25-16-8-21(2)9-17-25)27-28(29-30(39-27)41-31(3,4)40-29)37-18-22-10-12-23(36-5)13-11-22/h6-17,26-30H,18-19H2,1-5H3/t26-,27+,28+,29-,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 648.75 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124587561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).