(4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione

C22H37IO5Si — CID 167320424

About (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione

(4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 167320424) has the molecular formula C22H37IO5Si and a molecular weight of 536.52 g/mol. Its IUPAC name is (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

• Compound Name: (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione
• PubChem CID: 167320424
• Molecular Formula: C22H37IO5Si
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.15
• IUPAC Name: (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione
• SMILES: C/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)C(=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C22H37IO5Si/c1-15-9-10-18(24)22(6,26)12-11-17(28-29(7,8)21(3,4)5)13-19(25)27-20(15)16(2)14-23/h9-10,14-15,17,20,26H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,20-,22+/m0/s1
• InChIKey: MNPWFYFPWQUXBV-KNPIDCAKSA-N
• XLogP: 5.32
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione?

The IUPAC name of (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione (CID 167320424) is (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione.

What is the SMILES notation for (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione?

The canonical SMILES for (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione is C/C(=C\I)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)C(=O)/C=C/[C@@H]1C.

What is the InChIKey of (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione?

The InChIKey is MNPWFYFPWQUXBV-KNPIDCAKSA-N. The full InChI is InChI=1S/C22H37IO5Si/c1-15-9-10-18(24)22(6,26)12-11-17(28-29(7,8)21(3,4)5)13-19(25)27-20(15)16(2)14-23/h9-10,14-15,17,20,26H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,20-,22+/m0/s1.

What are the key properties of (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione?

(4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 536.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 167320424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).