(2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one

C30H51NO4S — CID 163920851

About (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one

(2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one (PubChem CID 163920851) has the molecular formula C30H51NO4S and a molecular weight of 521.81 g/mol. Its IUPAC name is (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one.

Molecular Properties

• Compound Name: (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one
• PubChem CID: 163920851
• Molecular Formula: C30H51NO4S
• Molecular Weight: 521.81 g/mol
• Exact Mass: 521.35
• IUPAC Name: (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one
• SMILES: CCCS(C)(OCCC[C@@]1(C)OC[C@@H](C2CCCCC2)N(Cc2ccc(OC)cc2)C1=O)C(C)(C)C
• InChI: InChI=1S/C30H51NO4S/c1-8-21-36(7,29(2,3)4)35-20-12-19-30(5)28(32)31(22-24-15-17-26(33-6)18-16-24)27(23-34-30)25-13-10-9-11-14-25/h15-18,25,27H,8-14,19-23H2,1-7H3/t27-,30+/m0/s1
• InChIKey: RAHCOHSMNLZZBR-BHBYDHKZSA-N
• XLogP: 7.12
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one?

The IUPAC name of (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one (CID 163920851) is (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one.

What is the SMILES notation for (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one?

The canonical SMILES for (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one is CCCS(C)(OCCC[C@@]1(C)OC[C@@H](C2CCCCC2)N(Cc2ccc(OC)cc2)C1=O)C(C)(C)C.

What is the InChIKey of (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one?

The InChIKey is RAHCOHSMNLZZBR-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H51NO4S/c1-8-21-36(7,29(2,3)4)35-20-12-19-30(5)28(32)31(22-24-15-17-26(33-6)18-16-24)27(23-34-30)25-13-10-9-11-14-25/h15-18,25,27H,8-14,19-23H2,1-7H3/t27-,30+/m0/s1.

What are the key properties of (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one?

(2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one has a molecular weight of 521.81 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[3-(tert-butyl-methyl-propyl-λ4-sulfanyl)oxypropyl]-5-cyclohexyl-4-[(4-methoxyphenyl)methyl]-2-methylmorpholin-3-one is sourced from PubChem (CID 163920851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).