methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate

C21H28O7S — CID 620019

IUPACmethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate
SMILESCOC(=O)C1COC23CCCC(OS(=O)(=O)c4ccc(C)cc4)C2(C)CCC1O3
InChIInChI=1S/C21H28O7S/c1-14-6-8-15(9-7-14)29(23,24)28-18-5-4-11-21-20(18,2)12-10-17(27-21)16(13-26-21)19(22)25-3/h6-9,16-18H,4-5,10-13H2,1-3H3
InChIKeyXDAFGQDQFUBYDU-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-10-carboxylate

methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate (PubChem CID 620019) 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-10-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate
PubChem CID620019
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-10-carboxylate
SMILESCOC(=O)C1COC23CCCC(OS(=O)(=O)c4ccc(C)cc4)C2(C)CCC1O3
InChIInChI=1S/C21H28O7S/c1-14-6-8-15(9-7-14)29(23,24)28-18-5-4-11-21-20(18,2)12-10-17(27-21)16(13-26-21)19(22)25-3/h6-9,16-18H,4-5,10-13H2,1-3H3
InChIKeyXDAFGQDQFUBYDU-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-10-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
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-8-carboxylic acid, 6-methyl-5-([4-methylphenyl)sulfonyl]oxy)-, methyl ester
CID 620017
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

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-10-carboxylate?
The IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate (CID 620019) is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate.
What is the SMILES notation for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate?
The canonical SMILES for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate is COC(=O)C1COC23CCCC(OS(=O)(=O)c4ccc(C)cc4)C2(C)CCC1O3.
What is the InChIKey of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-carboxylate?
The InChIKey is XDAFGQDQFUBYDU-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)12-10-17(27-21)16(13-26-21)19(22)25-3/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-10-carboxylate?
methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-10-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-10-carboxylate is sourced from PubChem (CID 620019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).