[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C23H42O7Si — CID 140522602

About [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 140522602) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 140522602
• Molecular Formula: C23H42O7Si
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.27
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CC[Si](CC)(CC)O[C@@H]1CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@H](C)[C@@H]([C@@H](C)O)OC(=O)C1
• InChI: InChI=1S/C23H42O7Si/c1-8-31(9-2,10-3)30-19-13-14-23(7,27)20(28-18(6)25)12-11-16(4)22(17(5)24)29-21(26)15-19/h11-12,16-17,19-20,22,24,27H,8-10,13-15H2,1-7H3/b12-11+/t16-,17+,19+,20-,22-,23+/m0/s1
• InChIKey: AQFVBTZRWBRUHO-TVOLXAQOSA-N
• XLogP: 3.73
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 140522602) is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CC[Si](CC)(CC)O[C@@H]1CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@H](C)[C@@H]([C@@H](C)O)OC(=O)C1.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is AQFVBTZRWBRUHO-TVOLXAQOSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-8-31(9-2,10-3)30-19-13-14-23(7,27)20(28-18(6)25)12-11-16(4)22(17(5)24)29-21(26)15-19/h11-12,16-17,19-20,22,24,27H,8-10,13-15H2,1-7H3/b12-11+/t16-,17+,19+,20-,22-,23+/m0/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 458.67 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(1R)-1-hydroxyethyl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 140522602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).