tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate

C20H30O7S — CID 15094925

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)cc1
InChIInChI=1S/C20H30O7S/c1-14-7-9-17(10-8-14)28(22,23)24-13-16-11-15(25-20(5,6)26-16)12-18(21)27-19(2,3)4/h7-10,15-16H,11-13H2,1-6H3/t15-,16+/m1/s1
InChIKeyZXTBWCRYQSGGPW-CVEARBPZSA-N
MW414.52 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate (PubChem CID 15094925) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
PubChem CID15094925
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)cc1
InChIInChI=1S/C20H30O7S/c1-14-7-9-17(10-8-14)28(22,23)24-13-16-11-15(25-20(5,6)26-16)12-18(21)27-19(2,3)4/h7-10,15-16H,11-13H2,1-6H3/t15-,16+/m1/s1
InChIKeyZXTBWCRYQSGGPW-CVEARBPZSA-N
XLogP3.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate (CID 15094925) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is ZXTBWCRYQSGGPW-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30O7S/c1-14-7-9-17(10-8-14)28(22,23)24-13-16-11-15(25-20(5,6)26-16)12-18(21)27-19(2,3)4/h7-10,15-16H,11-13H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 414.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 15094925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).