(E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide

C26H42ClNO3Si — CID 58139641

About (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide

(E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide (PubChem CID 58139641) has the molecular formula C26H42ClNO3Si and a molecular weight of 480.17 g/mol. Its IUPAC name is (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide.

Molecular Properties

• Compound Name: (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
• PubChem CID: 58139641
• Molecular Formula: C26H42ClNO3Si
• Molecular Weight: 480.17 g/mol
• Exact Mass: 479.26
• IUPAC Name: (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
• SMILES: C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C26H42ClNO3Si/c1-11-12-17-23(30)28-24(25(3,4)5)22(29)16-14-13-15-21(19-18-20(2)27)31-32(9,10)26(6,7)8/h1,12-14,17-18,21,24H,15-16,19H2,2-10H3,(H,28,30)/b14-13-,17-12+,20-18+/t21-,24-/m1/s1
• InChIKey: ODQDZQRFUGJLNH-ZPUPQPEVSA-N
• XLogP: 6.54
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.17
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

The IUPAC name of (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide (CID 58139641) is (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide.

What is the SMILES notation for (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

The canonical SMILES for (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide is C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

The InChIKey is ODQDZQRFUGJLNH-ZPUPQPEVSA-N. The full InChI is InChI=1S/C26H42ClNO3Si/c1-11-12-17-23(30)28-24(25(3,4)5)22(29)16-14-13-15-21(19-18-20(2)27)31-32(9,10)26(6,7)8/h1,12-14,17-18,21,24H,15-16,19H2,2-10H3,(H,28,30)/b14-13-,17-12+,20-18+/t21-,24-/m1/s1.

What are the key properties of (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide?

(E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide has a molecular weight of 480.17 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide is sourced from PubChem (CID 58139641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).