2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate

C25H44O6SSi — CID 101221755

IUPAC2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2OC(C)(C)O[C@H]2[C@H](CO)[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H44O6SSi/c1-17(2)33(18(3)4,19(5)6)23(16-26)24-22(30-25(8,9)31-24)14-15-29-32(27,28)21-12-10-20(7)11-13-21/h10-13,17-19,22-24,26H,14-16H2,1-9H3/t22-,23-,24+/m0/s1
InChIKeyZFZQMGIDDGGPLW-KMDXXIMOSA-N
MW500.77 g/mol
LogP5.65
Rot. Bonds11

About 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate

2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 101221755) has the molecular formula C25H44O6SSi and a molecular weight of 500.77 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID101221755
Molecular FormulaC25H44O6SSi
Molecular Weight500.77 g/mol
Exact Mass500.26
IUPAC Name2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2OC(C)(C)O[C@H]2[C@H](CO)[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H44O6SSi/c1-17(2)33(18(3)4,19(5)6)23(16-26)24-22(30-25(8,9)31-24)14-15-29-32(27,28)21-12-10-20(7)11-13-21/h10-13,17-19,22-24,26H,14-16H2,1-9H3/t22-,23-,24+/m0/s1
InChIKeyZFZQMGIDDGGPLW-KMDXXIMOSA-N
XLogP5.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate
CID 88913777
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 118947151
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 10337553
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate (CID 101221755) is 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H]2OC(C)(C)O[C@H]2[C@H](CO)[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is ZFZQMGIDDGGPLW-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H44O6SSi/c1-17(2)33(18(3)4,19(5)6)23(16-26)24-22(30-25(8,9)31-24)14-15-29-32(27,28)21-12-10-20(7)11-13-21/h10-13,17-19,22-24,26H,14-16H2,1-9H3/t22-,23-,24+/m0/s1.
What are the key properties of 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 500.77 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101221755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).