(E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid

C23H44O5Si — CID 23253339

About (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid

(E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid (PubChem CID 23253339) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid.

Molecular Properties

• Compound Name: (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid
• PubChem CID: 23253339
• Molecular Formula: C23H44O5Si
• Molecular Weight: 428.69 g/mol
• Exact Mass: 428.30
• IUPAC Name: (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid
• SMILES: CC[C@@H](O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
• InChI: InChI=1S/C23H44O5Si/c1-11-19(24)15(2)12-13-20(25)16(3)14-17(4)21(18(5)22(26)27)28-29(9,10)23(6,7)8/h12-13,15-19,21,24H,11,14H2,1-10H3,(H,26,27)/b13-12+/t15-,16-,17+,18-,19-,21+/m1/s1
• InChIKey: ZYSOTWRBMUQZRE-RFLJKRQHSA-N
• XLogP: 5.29
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid?

The IUPAC name of (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid (CID 23253339) is (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid.

What is the SMILES notation for (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid?

The canonical SMILES for (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid is CC[C@@H](O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O.

What is the InChIKey of (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid?

The InChIKey is ZYSOTWRBMUQZRE-RFLJKRQHSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-11-19(24)15(2)12-13-20(25)16(3)14-17(4)21(18(5)22(26)27)28-29(9,10)23(6,7)8/h12-13,15-19,21,24H,11,14H2,1-10H3,(H,26,27)/b13-12+/t15-,16-,17+,18-,19-,21+/m1/s1.

What are the key properties of (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid?

(E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid has a molecular weight of 428.69 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid is sourced from PubChem (CID 23253339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).