[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate

C27H27NO8S — CID 131974361

About [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 131974361) has the molecular formula C27H27NO8S and a molecular weight of 525.58 g/mol. Its IUPAC name is [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 131974361
• Molecular Formula: C27H27NO8S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.15
• IUPAC Name: [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
• SMILES: C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OS(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C27H27NO8S/c1-16-7-10-20(11-8-16)37(30,31)36-22-13-18(9-12-21(22)32-3)25-17(2)27(29)28(25)19-14-23(33-4)26(35-6)24(15-19)34-5/h7-15,25H,2H2,1,3-6H3/t25-/m1/s1
• InChIKey: NKIMQIJEJYIEMQ-RUZDIDTESA-N
• XLogP: 4.44
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate (CID 131974361) is [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OS(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate?

The InChIKey is NKIMQIJEJYIEMQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27NO8S/c1-16-7-10-20(11-8-16)37(30,31)36-22-13-18(9-12-21(22)32-3)25-17(2)27(29)28(25)19-14-23(33-4)26(35-6)24(15-19)34-5/h7-15,25H,2H2,1,3-6H3/t25-/m1/s1.

What are the key properties of [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate?

[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 525.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 131974361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).