6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate

C58H68O10S2 — CID 158441615

IUPAC6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)OCCCCCCOC3COc4cscc4OC3)cc2)cc1.CCCc1ccc(-c2ccc(C(=O)OCCCCCCOCC3COc4cscc4O3)cc2)cc1
InChIInChI=1S/2C29H34O5S/c1-2-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)32-17-6-4-3-5-16-31-26-18-33-27-20-35-21-28(27)34-19-26;1-2-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)32-17-6-4-3-5-16-31-18-26-19-33-27-20-35-21-28(27)34-26/h2*8-15,20-21,26H,2-7,16-19H2,1H3
InChIKeyHCWPFJOCESGBLO-UHFFFAOYSA-N
MW989.31 g/mol
LogP13.88
Rot. Bonds25

About 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate

6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate (PubChem CID 158441615) has the molecular formula C58H68O10S2 and a molecular weight of 989.31 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate
PubChem CID158441615
Molecular FormulaC58H68O10S2
Molecular Weight989.31 g/mol
Exact Mass988.43
IUPAC Name6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)OCCCCCCOC3COc4cscc4OC3)cc2)cc1.CCCc1ccc(-c2ccc(C(=O)OCCCCCCOCC3COc4cscc4O3)cc2)cc1
InChIInChI=1S/2C29H34O5S/c1-2-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)32-17-6-4-3-5-16-31-26-18-33-27-20-35-21-28(27)34-19-26;1-2-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)32-17-6-4-3-5-16-31-18-26-19-33-27-20-35-21-28(27)34-26/h2*8-15,20-21,26H,2-7,16-19H2,1H3
InChIKeyHCWPFJOCESGBLO-UHFFFAOYSA-N
XLogP13.88
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.31
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate 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 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate?
The IUPAC name of 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate (CID 158441615) is 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate.
What is the SMILES notation for 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate?
The canonical SMILES for 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)OCCCCCCOC3COc4cscc4OC3)cc2)cc1.CCCc1ccc(-c2ccc(C(=O)OCCCCCCOCC3COc4cscc4O3)cc2)cc1.
What is the InChIKey of 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate?
The InChIKey is HCWPFJOCESGBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H34O5S/c1-2-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)32-17-6-4-3-5-16-31-26-18-33-27-20-35-21-28(27)34-19-26;1-2-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)32-17-6-4-3-5-16-31-18-26-19-33-27-20-35-21-28(27)34-26/h2*8-15,20-21,26H,2-7,16-19H2,1H3.
What are the key properties of 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate?
6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate has a molecular weight of 989.31 g/mol, XLogP of 13.88, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yloxy)hexyl 4-(4-propylphenyl)benzoate;6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 158441615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).