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

C21H26O6S — CID 11211916

IUPAC[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C21H26O6S/c1-16-9-11-18(12-10-16)28(22,23)25-15-20-19(26-21(2,3)27-20)14-24-13-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyFPAPIFXWWVBCHH-WOJBJXKFSA-N
MW406.50 g/mol
LogP3.44
Rot. Bonds8

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

[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11211916) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID11211916
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C21H26O6S/c1-16-9-11-18(12-10-16)28(22,23)25-15-20-19(26-21(2,3)27-20)14-24-13-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyFPAPIFXWWVBCHH-WOJBJXKFSA-N
XLogP3.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 11211916) is [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FPAPIFXWWVBCHH-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26O6S/c1-16-9-11-18(12-10-16)28(22,23)25-15-20-19(26-21(2,3)27-20)14-24-13-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 406.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11211916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).