(4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C22H39IO3Si — CID 155758296

About (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 155758296) has the molecular formula C22H39IO3Si and a molecular weight of 506.54 g/mol. Its IUPAC name is (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

• Compound Name: (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
• PubChem CID: 155758296
• Molecular Formula: C22H39IO3Si
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.17
• IUPAC Name: (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
• SMILES: C/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)C/C=C\[C@@H]1C
• InChI: InChI=1S/C22H39IO3Si/c1-16-10-9-11-17(2)21(18(3)15-23)25-20(24)14-19(13-12-16)26-27(7,8)22(4,5)6/h9,11,15-17,19,21H,10,12-14H2,1-8H3/b11-9-,18-15+/t16-,17+,19-,21+/m1/s1
• InChIKey: DWPRVJUCMMKJIN-BAUYLITFSA-N
• XLogP: 7.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The IUPAC name of (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 155758296) is (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

What is the SMILES notation for (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The canonical SMILES for (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is C/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)C/C=C\[C@@H]1C.

What is the InChIKey of (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The InChIKey is DWPRVJUCMMKJIN-BAUYLITFSA-N. The full InChI is InChI=1S/C22H39IO3Si/c1-16-10-9-11-17(2)21(18(3)15-23)25-20(24)14-19(13-12-16)26-27(7,8)22(4,5)6/h9,11,15-17,19,21H,10,12-14H2,1-8H3/b11-9-,18-15+/t16-,17+,19-,21+/m1/s1.

What are the key properties of (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

(4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 506.54 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 155758296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).