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

C18H26O7S — CID 10068733

IUPACtert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)OCC2CC(CC(=O)OC(C)(C)C)OCO2)cc1
InChIInChI=1S/C18H26O7S/c1-13-5-7-16(8-6-13)26(20,21)24-11-15-9-14(22-12-23-15)10-17(19)25-18(2,3)4/h5-8,14-15H,9-12H2,1-4H3
InChIKeyXZWVOHWYLKOXCW-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.56
Rot. Bonds6

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

tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate (PubChem CID 10068733) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
PubChem CID10068733
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Nametert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)OCC2CC(CC(=O)OC(C)(C)C)OCO2)cc1
InChIInChI=1S/C18H26O7S/c1-13-5-7-16(8-6-13)26(20,21)24-11-15-9-14(22-12-23-15)10-17(19)25-18(2,3)4/h5-8,14-15H,9-12H2,1-4H3
InChIKeyXZWVOHWYLKOXCW-UHFFFAOYSA-N
XLogP2.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.56
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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Related Compounds

[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
[6-Methoxy-2-methyl-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] 2,2-dimethylpropanoate
CID 359617
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11796086
methyl 5-O-p-toluenesulfonyl-2,3-di-O-acetyl-alpha,beta-d-arabinofuranoside
CID 11003940
methyl 3,4-di-O-acetyl-6-deoxy-6-iodo-2-O-tosyl-alpha-d-glucopyranoside
CID 129829656
1-O-acetyl-2,3,6-tri-O-methyl-5-O-p-toluenesulfonyl-alpha-d-glucofuranose
CID 129829692
[4,5-Diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
CID 134841369
[4,5-Diacetyloxy-6-but-3-ynoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 134841410
[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
CID 134878050
[(3R,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
CID 134973443
[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
CID 134973445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate (CID 10068733) is tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate is Cc1ccc(S(=O)(=O)OCC2CC(CC(=O)OC(C)(C)C)OCO2)cc1.
What is the InChIKey of tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is XZWVOHWYLKOXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-13-5-7-16(8-6-13)26(20,21)24-11-15-9-14(22-12-23-15)10-17(19)25-18(2,3)4/h5-8,14-15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 386.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10068733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).