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

C21H32O7S — CID 130305907

IUPACtert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)OCCC2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)cc1
InChIInChI=1S/C21H32O7S/c1-15-7-9-18(10-8-15)29(23,24)25-12-11-16-13-17(27-21(5,6)26-16)14-19(22)28-20(2,3)4/h7-10,16-17H,11-14H2,1-6H3/t16?,17-/m1/s1
InChIKeyRZWLEQOQQWAZHM-ZYMOGRSISA-N
MW428.55 g/mol
LogP3.73
Rot. Bonds7

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

tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate (PubChem CID 130305907) has the molecular formula C21H32O7S and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate
PubChem CID130305907
Molecular FormulaC21H32O7S
Molecular Weight428.55 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)OCCC2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)cc1
InChIInChI=1S/C21H32O7S/c1-15-7-9-18(10-8-15)29(23,24)25-12-11-16-13-17(27-21(5,6)26-16)14-19(22)28-20(2,3)4/h7-10,16-17H,11-14H2,1-6H3/t16?,17-/m1/s1
InChIKeyRZWLEQOQQWAZHM-ZYMOGRSISA-N
XLogP3.73
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.73
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)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate (CID 130305907) is tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate is Cc1ccc(S(=O)(=O)OCCC2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is RZWLEQOQQWAZHM-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H32O7S/c1-15-7-9-18(10-8-15)29(23,24)25-12-11-16-13-17(27-21(5,6)26-16)14-19(22)28-20(2,3)4/h7-10,16-17H,11-14H2,1-6H3/t16?,17-/m1/s1.
What are the key properties of tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 428.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 130305907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).