tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

C28H34O6S — CID 139828980

IUPACtert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC(C)(C)C)C2C4OC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C28H34O6S/c1-13-5-9-16(10-6-13)35(30,31)34-24-18-12-17(23(24)27(29)33-28(2,3)4)21-22(18)26-20-15-8-7-14(11-15)19(20)25(21)32-26/h5-10,14-15,17-26H,11-12H2,1-4H3
InChIKeyTUHCURMXNBNNAX-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (PubChem CID 139828980) has the molecular formula C28H34O6S and a molecular weight of 498.64 g/mol. Its IUPAC name is tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
PubChem CID139828980
Molecular FormulaC28H34O6S
Molecular Weight498.64 g/mol
Exact Mass498.21
IUPAC Nametert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC(C)(C)C)C2C4OC(C5C6C=CC(C6)C45)C32)cc1
InChIInChI=1S/C28H34O6S/c1-13-5-9-16(10-6-13)35(30,31)34-24-18-12-17(23(24)27(29)33-28(2,3)4)21-22(18)26-20-15-8-7-14(11-15)19(20)25(21)32-26/h5-10,14-15,17-26H,11-12H2,1-4H3
InChIKeyTUHCURMXNBNNAX-UHFFFAOYSA-N
XLogP4.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (CID 139828980) is tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is Cc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC(C)(C)C)C2C4OC(C5C6C=CC(C6)C45)C32)cc1.
What is the InChIKey of tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The InChIKey is TUHCURMXNBNNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6S/c1-13-5-9-16(10-6-13)35(30,31)34-24-18-12-17(23(24)27(29)33-28(2,3)4)21-22(18)26-20-15-8-7-14(11-15)19(20)25(21)32-26/h5-10,14-15,17-26H,11-12H2,1-4H3.
What are the key properties of tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate has a molecular weight of 498.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylphenyl)sulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is sourced from PubChem (CID 139828980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).