[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C22H24O5S — CID 134942066

IUPAC[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2CC#Cc2ccccc2)cc1
InChIInChI=1S/C22H24O5S/c1-17-12-14-19(15-13-17)28(23,24)25-16-21-20(26-22(2,3)27-21)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-15,20-21H,11,16H2,1-3H3/t20-,21-/m1/s1
InChIKeyXCTWZBPBFDHZDK-NHCUHLMSSA-N
MW400.50 g/mol
LogP3.66
Rot. Bonds5

About [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134942066) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134942066
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2CC#Cc2ccccc2)cc1
InChIInChI=1S/C22H24O5S/c1-17-12-14-19(15-13-17)28(23,24)25-16-21-20(26-22(2,3)27-21)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-15,20-21H,11,16H2,1-3H3/t20-,21-/m1/s1
InChIKeyXCTWZBPBFDHZDK-NHCUHLMSSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
((2R,5S)-5-(((4-methylbenzenesulfonyl)oxy)methyl)oxolan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12948928

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 134942066) is [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2CC#Cc2ccccc2)cc1.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XCTWZBPBFDHZDK-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H24O5S/c1-17-12-14-19(15-13-17)28(23,24)25-16-21-20(26-22(2,3)27-21)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-15,20-21H,11,16H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 400.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134942066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).