methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate

C24H32O7S — CID 5368834

IUPACmethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate
SMILESC/C=C\C1CC2OC3(CCCC(OS(=O)(=O)c4ccc(C)cc4)C3(C)CC2C(=O)OC)O1
InChIInChI=1S/C24H32O7S/c1-5-7-17-14-20-19(22(25)28-4)15-23(3)21(8-6-13-24(23,29-17)30-20)31-32(26,27)18-11-9-16(2)10-12-18/h5,7,9-12,17,19-21H,6,8,13-15H2,1-4H3/b7-5-
InChIKeyVDFOBRVDTUCTEQ-ALCCZGGFSA-N
MW464.58 g/mol
LogP3.90
Rot. Bonds5

About methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate

methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate (PubChem CID 5368834) has the molecular formula C24H32O7S and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate
PubChem CID5368834
Molecular FormulaC24H32O7S
Molecular Weight464.58 g/mol
Exact Mass464.19
IUPAC Namemethyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate
SMILESC/C=C\C1CC2OC3(CCCC(OS(=O)(=O)c4ccc(C)cc4)C3(C)CC2C(=O)OC)O1
InChIInChI=1S/C24H32O7S/c1-5-7-17-14-20-19(22(25)28-4)15-23(3)21(8-6-13-24(23,29-17)30-20)31-32(26,27)18-11-9-16(2)10-12-18/h5,7,9-12,17,19-21H,6,8,13-15H2,1-4H3/b7-5-
InChIKeyVDFOBRVDTUCTEQ-ALCCZGGFSA-N
XLogP3.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-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
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
The IUPAC name of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate (CID 5368834) is methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate.
What is the SMILES notation for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
The canonical SMILES for methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate is C/C=C\C1CC2OC3(CCCC(OS(=O)(=O)c4ccc(C)cc4)C3(C)CC2C(=O)OC)O1.
What is the InChIKey of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
The InChIKey is VDFOBRVDTUCTEQ-ALCCZGGFSA-N. The full InChI is InChI=1S/C24H32O7S/c1-5-7-17-14-20-19(22(25)28-4)15-23(3)21(8-6-13-24(23,29-17)30-20)31-32(26,27)18-11-9-16(2)10-12-18/h5,7,9-12,17,19-21H,6,8,13-15H2,1-4H3/b7-5-.
What are the key properties of methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate?
methyl 6-methyl-5-(4-methylphenyl)sulfonyloxy-11-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 3.90, 5 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-[(Z)-prop-1-enyl]-12,13-dioxatricyclo[7.3.1.01,6]tridecane-8-carboxylate is sourced from PubChem (CID 5368834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).