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

C20H26O7S — CID 617346

IUPAC6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2CCCC34OCCC(O3)C(C(=O)O)CC24C)cc1
InChIInChI=1S/C20H26O7S/c1-13-5-7-14(8-6-13)28(23,24)27-17-4-3-10-20-19(17,2)12-15(18(21)22)16(26-20)9-11-25-20/h5-8,15-17H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyUEZVSBYYJVUWGF-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.87
Rot. Bonds4

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

6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid (PubChem CID 617346) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid
PubChem CID617346
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2CCCC34OCCC(O3)C(C(=O)O)CC24C)cc1
InChIInChI=1S/C20H26O7S/c1-13-5-7-14(8-6-13)28(23,24)27-17-4-3-10-20-19(17,2)12-15(18(21)22)16(26-20)9-11-25-20/h5-8,15-17H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyUEZVSBYYJVUWGF-UHFFFAOYSA-N
XLogP2.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
4-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate
CID 102174739

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid?
The IUPAC name of 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid (CID 617346) is 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid.
What is the SMILES notation for 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid?
The canonical SMILES for 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid is Cc1ccc(S(=O)(=O)OC2CCCC34OCCC(O3)C(C(=O)O)CC24C)cc1.
What is the InChIKey of 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid?
The InChIKey is UEZVSBYYJVUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S/c1-13-5-7-14(8-6-13)28(23,24)27-17-4-3-10-20-19(17,2)12-15(18(21)22)16(26-20)9-11-25-20/h5-8,15-17H,3-4,9-12H2,1-2H3,(H,21,22).
What are the key properties of 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid?
6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-methylphenyl)sulfonyloxy-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylic acid is sourced from PubChem (CID 617346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).