[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate

C56H82O6S2 — CID 155017768

About [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate

[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate (PubChem CID 155017768) has the molecular formula C56H82O6S2 and a molecular weight of 915.40 g/mol. Its IUPAC name is [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 155017768
• Molecular Formula: C56H82O6S2
• Molecular Weight: 915.40 g/mol
• Exact Mass: 914.56
• IUPAC Name: [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(CCCS(C)(C)c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc(S(C)(C)CCCc3ccc(OC(=O)C(=C)C)cc3)c2OCCCO)cc1
• InChI: InChI=1S/C56H82O6S2/c1-10-11-12-16-43-19-25-46(26-20-43)47-27-29-48(30-28-47)49-39-52(63(6,7)37-13-17-44-21-31-50(32-22-44)61-55(58)41(2)3)54(60-36-15-35-57)53(40-49)64(8,9)38-14-18-45-23-33-51(34-24-45)62-56(59)42(4)5/h21-24,31-34,39-40,43,46-48,57H,2,4,10-20,25-30,35-38H2,1,3,5-9H3
• InChIKey: CMVYVFJYWCGYHX-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.40
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate (CID 155017768) is [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(CCCS(C)(C)c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc(S(C)(C)CCCc3ccc(OC(=O)C(=C)C)cc3)c2OCCCO)cc1.

What is the InChIKey of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is CMVYVFJYWCGYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82O6S2/c1-10-11-12-16-43-19-25-46(26-20-43)47-27-29-48(30-28-47)49-39-52(63(6,7)37-13-17-44-21-31-50(32-22-44)61-55(58)41(2)3)54(60-36-15-35-57)53(40-49)64(8,9)38-14-18-45-23-33-51(34-24-45)62-56(59)42(4)5/h21-24,31-34,39-40,43,46-48,57H,2,4,10-20,25-30,35-38H2,1,3,5-9H3.

What are the key properties of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate?

[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 915.40 g/mol, XLogP of 14.18, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155017768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).