(1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine

C19H25I2NO2 — CID 159895533

About (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine

(1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine (PubChem CID 159895533) has the molecular formula C19H25I2NO2 and a molecular weight of 553.22 g/mol. Its IUPAC name is (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine.

Molecular Properties

• Compound Name: (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine
• PubChem CID: 159895533
• Molecular Formula: C19H25I2NO2
• Molecular Weight: 553.22 g/mol
• Exact Mass: 553.00
• IUPAC Name: (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine
• SMILES: COC1C=C[C@@]23CCN(C)Cc4cc(C)c(C)c(c42)OC3C1.II
• InChI: InChI=1S/C19H25NO2.I2/c1-12-9-14-11-20(3)8-7-19-6-5-15(21-4)10-16(19)22-18(13(12)2)17(14)19;1-2/h5-6,9,15-16H,7-8,10-11H2,1-4H3;/t15?,16?,19-;/m0./s1
• InChIKey: NVHHJIBWNGXDKL-FHQPZZCOSA-N
• XLogP: 4.88
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.22
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine?

The IUPAC name of (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine (CID 159895533) is (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine.

What is the SMILES notation for (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine?

The canonical SMILES for (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine is COC1C=C[C@@]23CCN(C)Cc4cc(C)c(C)c(c42)OC3C1.II.

What is the InChIKey of (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine?

The InChIKey is NVHHJIBWNGXDKL-FHQPZZCOSA-N. The full InChI is InChI=1S/C19H25NO2.I2/c1-12-9-14-11-20(3)8-7-19-6-5-15(21-4)10-16(19)22-18(13(12)2)17(14)19;1-2/h5-6,9,15-16H,7-8,10-11H2,1-4H3;/t15?,16?,19-;/m0./s1.

What are the key properties of (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine?

(1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine has a molecular weight of 553.22 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine is sourced from PubChem (CID 159895533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).