(3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione

C23H37IO5Si — CID 175702415

About (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione

(3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione (PubChem CID 175702415) has the molecular formula C23H37IO5Si and a molecular weight of 548.53 g/mol. Its IUPAC name is (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione.

Molecular Properties

• Compound Name: (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione
• PubChem CID: 175702415
• Molecular Formula: C23H37IO5Si
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.15
• IUPAC Name: (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione
• SMILES: C/C(=C\I)[C@H]1C(=O)C(=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/C23H37IO5Si/c1-15-9-10-19(26)23(6,28)12-11-17(29-30(7,8)22(3,4)5)13-18(25)21(27)20(15)16(2)14-24/h9-10,14-15,17,20,28H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,20-,23+/m0/s1
• InChIKey: SUCBZPOOEGVBPA-JRWQUNFESA-N
• XLogP: 5.17
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione?

The IUPAC name of (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione (CID 175702415) is (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione.

What is the SMILES notation for (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione?

The canonical SMILES for (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione is C/C(=C\I)[C@H]1C(=O)C(=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 (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione?

The InChIKey is SUCBZPOOEGVBPA-JRWQUNFESA-N. The full InChI is InChI=1S/C23H37IO5Si/c1-15-9-10-19(26)23(6,28)12-11-17(29-30(7,8)22(3,4)5)13-18(25)21(27)20(15)16(2)14-24/h9-10,14-15,17,20,28H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,20-,23+/m0/s1.

What are the key properties of (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione?

(3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione has a molecular weight of 548.53 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5E,8R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3-[(E)-1-iodoprop-1-en-2-yl]-4,8-dimethylcyclododec-5-ene-1,2,7-trione is sourced from PubChem (CID 175702415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).