methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate

C20H26O7S — CID 617369

IUPACmethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(OS(=O)(=O)c3ccc(C)cc3)CCCC23OCC1O3
InChIInChI=1S/C20H26O7S/c1-13-6-8-14(9-7-13)28(22,23)27-17-5-4-10-20-19(17,2)11-15(18(21)24-3)16(26-20)12-25-20/h6-9,15-17H,4-5,10-12H2,1-3H3
InChIKeyYZPWCQOVOGAPKO-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.56
Rot. Bonds4

About methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate

methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate (PubChem CID 617369) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
PubChem CID617369
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(OS(=O)(=O)c3ccc(C)cc3)CCCC23OCC1O3
InChIInChI=1S/C20H26O7S/c1-13-6-8-14(9-7-13)28(22,23)27-17-5-4-10-20-19(17,2)11-15(18(21)24-3)16(26-20)12-25-20/h6-9,15-17H,4-5,10-12H2,1-3H3
InChIKeyYZPWCQOVOGAPKO-UHFFFAOYSA-N
XLogP2.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.56
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-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate with MolForge

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Related Compounds

12,13-Dioxatricyclo[7.3.1.0(1,6)]tridecane-8-carboxylic acid, 6-methyl-5-([(4-methylphenyl)sulfonyl]oxy)
CID 617346
12,13-Dioxatricyclo[7.3.1.0(1,6)]tridecane-8-carboxylic acid, 6-methyl-5-([4-methylphenyl)sulfonyl]oxy)-, methyl ester
CID 620017
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
[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
CID 23584509
[(1S,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
CID 102472447
methyl (2S)-2-[(1R,3S,5R,6R,8R)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,7-dioxabicyclo[3.2.1]octan-3-yl]-2-(4-methylphenyl)sulfonyloxyacetate
CID 102478996

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate (CID 617369) is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate.
What is the SMILES notation for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The canonical SMILES for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate is COC(=O)C1CC2(C)C(OS(=O)(=O)c3ccc(C)cc3)CCCC23OCC1O3.
What is the InChIKey of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The InChIKey is YZPWCQOVOGAPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S/c1-13-6-8-14(9-7-13)28(22,23)27-17-5-4-10-20-19(17,2)11-15(18(21)24-3)16(26-20)12-25-20/h6-9,15-17H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 2.56, 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-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate is sourced from PubChem (CID 617369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).