[(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

C25H40O9SSi — CID 10896877

IUPAC[(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
SMILESC/C=C\O[C@H](COS(=O)(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C25H40O9SSi/c1-10-15-29-19(20-21(28-7)22-23(31-20)33-25(5,6)32-22)16-30-35(26,27)18-13-11-17(12-14-18)34-36(8,9)24(2,3)4/h10-15,19-23H,16H2,1-9H3/b15-10-/t19-,20-,21+,22-,23-/m1/s1
InChIKeyFAIPDNPPZIPJDS-WTSUQHTPSA-N
MW544.74 g/mol
LogP4.59
Rot. Bonds10

About [(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

[(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 (PubChem CID 10896877) has the molecular formula C25H40O9SSi and a molecular weight of 544.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10896877
Molecular FormulaC25H40O9SSi
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC Name[(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
SMILESC/C=C\O[C@H](COS(=O)(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C25H40O9SSi/c1-10-15-29-19(20-21(28-7)22-23(31-20)33-25(5,6)32-22)16-30-35(26,27)18-13-11-17(12-14-18)34-36(8,9)24(2,3)4/h10-15,19-23H,16H2,1-9H3/b15-10-/t19-,20-,21+,22-,23-/m1/s1
InChIKeyFAIPDNPPZIPJDS-WTSUQHTPSA-N
XLogP4.59
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 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
[(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
[(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
[(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
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
[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-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 23259778
2-[2-[[(3aR,5R,6aS)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propan-2-yloxy]ethyl 4-methylbenzenesulfonate
CID 122597583
[(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
[(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
[(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
(1R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11782604

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C\O[C@H](COS(=O)(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of [(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?
The InChIKey is FAIPDNPPZIPJDS-WTSUQHTPSA-N. The full InChI is InChI=1S/C25H40O9SSi/c1-10-15-29-19(20-21(28-7)22-23(31-20)33-25(5,6)32-22)16-30-35(26,27)18-13-11-17(12-14-18)34-36(8,9)24(2,3)4/h10-15,19-23H,16H2,1-9H3/b15-10-/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 544.74 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10896877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).