(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide

C18H24INO3 — CID 163355605

About (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide

(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide (PubChem CID 163355605) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide.

Molecular Properties

• Compound Name: (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
• PubChem CID: 163355605
• Molecular Formula: C18H24INO3
• Molecular Weight: 429.30 g/mol
• Exact Mass: 429.08
• IUPAC Name: (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
• SMILES: COc1ccc2c3c1OC1C[C@@H](O)C=CC31CC[N+](C)(C)C2.[I-]
• InChI: InChI=1S/C18H24NO3.HI/c1-19(2)9-8-18-7-6-13(20)10-15(18)22-17-14(21-3)5-4-12(11-19)16(17)18;/h4-7,13,15,20H,8-11H2,1-3H3;1H/q+1;/p-1/t13-,15?,18?;/m0./s1
• InChIKey: BGQUXEGIISTLGG-BQFNEZOSSA-M
• XLogP: -1.00
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide?

The IUPAC name of (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide (CID 163355605) is (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide.

What is the SMILES notation for (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide?

The canonical SMILES for (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide is COc1ccc2c3c1OC1C[C@@H](O)C=CC31CC[N+](C)(C)C2.[I-].

What is the InChIKey of (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide?

The InChIKey is BGQUXEGIISTLGG-BQFNEZOSSA-M. The full InChI is InChI=1S/C18H24NO3.HI/c1-19(2)9-8-18-7-6-13(20)10-15(18)22-17-14(21-3)5-4-12(11-19)16(17)18;/h4-7,13,15,20H,8-11H2,1-3H3;1H/q+1;/p-1/t13-,15?,18?;/m0./s1.

What are the key properties of (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide?

(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide has a molecular weight of 429.30 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide is sourced from PubChem (CID 163355605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).