(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide

C34H46INO3Si — CID 58139517

About (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide

(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide (PubChem CID 58139517) has the molecular formula C34H46INO3Si and a molecular weight of 671.74 g/mol. Its IUPAC name is (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide
• PubChem CID: 58139517
• Molecular Formula: C34H46INO3Si
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.23
• IUPAC Name: (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide
• SMILES: C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\I)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H46INO3Si/c1-8-9-18-27(19-16-17-24-30(37)32(33(2,3)4)36-31(38)25-26-35)39-40(34(5,6)7,28-20-12-10-13-21-28)29-22-14-11-15-23-29/h8-17,20-23,25-27,32H,18-19,24H2,1-7H3,(H,36,38)/b9-8-,17-16-,26-25-/t27-,32+/m0/s1
• InChIKey: HMCWGBNPZUKUBT-DZEBANLXSA-N
• XLogP: 7.28
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide?

The IUPAC name of (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide (CID 58139517) is (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide.

What is the SMILES notation for (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide?

The canonical SMILES for (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide is C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\I)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide?

The InChIKey is HMCWGBNPZUKUBT-DZEBANLXSA-N. The full InChI is InChI=1S/C34H46INO3Si/c1-8-9-18-27(19-16-17-24-30(37)32(33(2,3)4)36-31(38)25-26-35)39-40(34(5,6)7,28-20-12-10-13-21-28)29-22-14-11-15-23-29/h8-17,20-23,25-27,32H,18-19,24H2,1-7H3,(H,36,38)/b9-8-,17-16-,26-25-/t27-,32+/m0/s1.

What are the key properties of (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide?

(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide has a molecular weight of 671.74 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]-3-iodoprop-2-enamide is sourced from PubChem (CID 58139517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).