methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate

C21H28O7S — CID 620017

IUPACmethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(OS(=O)(=O)c3ccc(C)cc3)CCCC23OCCC1O3
InChIInChI=1S/C21H28O7S/c1-14-6-8-15(9-7-14)29(23,24)28-18-5-4-11-21-20(18,2)13-16(19(22)25-3)17(27-21)10-12-26-21/h6-9,16-18H,4-5,10-13H2,1-3H3
InChIKeyUJECMWCZHJHZAG-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.95
Rot. Bonds4

About methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate

methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate (PubChem CID 620017) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate
PubChem CID620017
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(OS(=O)(=O)c3ccc(C)cc3)CCCC23OCCC1O3
InChIInChI=1S/C21H28O7S/c1-14-6-8-15(9-7-14)29(23,24)28-18-5-4-11-21-20(18,2)13-16(19(22)25-3)17(27-21)10-12-26-21/h6-9,16-18H,4-5,10-13H2,1-3H3
InChIKeyUJECMWCZHJHZAG-UHFFFAOYSA-N
XLogP2.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512
12,13-Dioxatricyclo[7.3.1.0(1,6)]tridecane-8-carboxylic acid, 6-methyl-5-([(4-methylphenyl)sulfonyl]oxy)
CID 617346
6-Methyl-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecan-5-ol-8-carboxylic acid, methyl ester p-tosylate
CID 617369
12,13-Dioxatricyclo[7.3.1.0(1,6)]tridecane, 10-methoxycarbonyl-5-(4-methylphenylsulfonyloxy)-6-methyl-
CID 620019
6-Methyl-11-propenyl-5-(toluene-4-sulfonyloxy)-12,13-dioxatricyclo[7.3.1.0(1,6)]tridecane-8-carboxylic acid, methyl ester
CID 5368834
1,3-Dioxane-4-acetic acid, 2,2-dimethyl-6-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-, 1,1-dimethylethyl ester, (4R,6R)-
CID 72374463
Ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 121364082
tert-butyl 2-[(4R)-2,2-dimethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-1,3-dioxan-4-yl]acetate
CID 130305907
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}-1,3-dioxan-4-yl]acetate
CID 169544316

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
The IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate (CID 620017) is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate.
What is the SMILES notation for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
The canonical SMILES for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate is COC(=O)C1CC2(C)C(OS(=O)(=O)c3ccc(C)cc3)CCCC23OCCC1O3.
What is the InChIKey of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
The InChIKey is UJECMWCZHJHZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7S/c1-14-6-8-15(9-7-14)29(23,24)28-18-5-4-11-21-20(18,2)13-16(19(22)25-3)17(27-21)10-12-26-21/h6-9,16-18H,4-5,10-13H2,1-3H3.
What are the key properties of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate is sourced from PubChem (CID 620017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).