(3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C23H42O4Si — CID 23253340

About (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

(3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 23253340) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
• PubChem CID: 23253340
• Molecular Formula: C23H42O4Si
• Molecular Weight: 410.67 g/mol
• Exact Mass: 410.29
• IUPAC Name: (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
• InChI: InChI=1S/C23H42O4Si/c1-11-20-15(2)12-13-19(24)16(3)14-17(4)21(18(5)22(25)26-20)27-28(9,10)23(6,7)8/h12-13,15-18,20-21H,11,14H2,1-10H3/b13-12+/t15-,16-,17+,18-,20-,21+/m1/s1
• InChIKey: LFJRXHYVWNZDHW-DNHFHQNZSA-N
• XLogP: 5.77
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?

The IUPAC name of (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 23253340) is (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

What is the SMILES notation for (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?

The canonical SMILES for (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C.

What is the InChIKey of (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?

The InChIKey is LFJRXHYVWNZDHW-DNHFHQNZSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-11-20-15(2)12-13-19(24)16(3)14-17(4)21(18(5)22(25)26-20)27-28(9,10)23(6,7)8/h12-13,15-18,20-21H,11,14H2,1-10H3/b13-12+/t15-,16-,17+,18-,20-,21+/m1/s1.

What are the key properties of (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?

(3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 410.67 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 23253340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).