[2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate

C17H22O8S — CID 10883560

IUPAC[2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2OC(C)OC3COC(C)OC32)cc1
InChIInChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(19,20)22-8-14(18)16-17-15(23-12(3)25-16)9-21-11(2)24-17/h4-7,11-12,15-17H,8-9H2,1-3H3
InChIKeyDTOALNKNMCJDOD-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.16
Rot. Bonds5

About [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate

[2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 10883560) has the molecular formula C17H22O8S and a molecular weight of 386.42 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID10883560
Molecular FormulaC17H22O8S
Molecular Weight386.42 g/mol
Exact Mass386.10
IUPAC Name[2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2OC(C)OC3COC(C)OC32)cc1
InChIInChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(19,20)22-8-14(18)16-17-15(23-12(3)25-16)9-21-11(2)24-17/h4-7,11-12,15-17H,8-9H2,1-3H3
InChIKeyDTOALNKNMCJDOD-UHFFFAOYSA-N
XLogP1.16
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 11529707
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 14999912
[(1s,3s,4As,5r,8as)-3-methoxy-5-methyl-4-oxo-3,4,4a,5,8,8a-hexahydro-1h-isochromen-1-yl]-methyl 4-methylbenzenesulfonate
CID 129758437
[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
CID 134878050
[2-[5-(Dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 134880025
[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 134922347
[(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
(2'R,3'R)-methyl 6-deoxy-3,4-O-(2',3'-dimethoxybutane-2',3'-diyl)-2-O-toluene-p-sulfonyl-alpha-L-mannopyranoside
CID 139065150

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 10883560) is [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)C2OC(C)OC3COC(C)OC32)cc1.
What is the InChIKey of [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is DTOALNKNMCJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(19,20)22-8-14(18)16-17-15(23-12(3)25-16)9-21-11(2)24-17/h4-7,11-12,15-17H,8-9H2,1-3H3.
What are the key properties of [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
[2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 386.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10883560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).