methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine

C30H37NO6S — CID 159136523

About methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine

methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 159136523) has the molecular formula C30H37NO6S and a molecular weight of 539.69 g/mol. Its IUPAC name is methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
• PubChem CID: 159136523
• Molecular Formula: C30H37NO6S
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.23
• IUPAC Name: methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
• SMILES: COC.OOOSOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C28H31NO5S.C2H6O/c30-33-34-35-32-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)31-19-18-29-16-4-5-17-29;1-3-2/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2H3/t26-,28+;/m1./s1
• InChIKey: KHOFCFCLFNDXMF-HBYDGSNJSA-N
• XLogP: 6.65
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine?

The IUPAC name of methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine (CID 159136523) is methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine.

What is the SMILES notation for methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine?

The canonical SMILES for methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine is COC.OOOSOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1.

What is the InChIKey of methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine?

The InChIKey is KHOFCFCLFNDXMF-HBYDGSNJSA-N. The full InChI is InChI=1S/C28H31NO5S.C2H6O/c30-33-34-35-32-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)31-19-18-29-16-4-5-17-29;1-3-2/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2H3/t26-,28+;/m1./s1.

What are the key properties of methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine?

methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 539.69 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 159136523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).