(3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one

C32H55NO3Si — CID 134847008

About (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one

(3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one (PubChem CID 134847008) has the molecular formula C32H55NO3Si and a molecular weight of 529.88 g/mol. Its IUPAC name is (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one
• PubChem CID: 134847008
• Molecular Formula: C32H55NO3Si
• Molecular Weight: 529.88 g/mol
• Exact Mass: 529.40
• IUPAC Name: (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one
• SMILES: CC[C@H]1CCC[C@@H](C)[C@H](/C=C/O[Si](C)(C)C(C)(C)C)N(C(=O)C[C@@H](C)COCc2ccccc2)CCC1
• InChI: InChI=1S/C32H55NO3Si/c1-9-28-18-13-15-27(3)30(20-22-36-37(7,8)32(4,5)6)33(21-14-19-28)31(34)23-26(2)24-35-25-29-16-11-10-12-17-29/h10-12,16-17,20,22,26-28,30H,9,13-15,18-19,21,23-25H2,1-8H3/b22-20+/t26-,27-,28+,30+/m1/s1
• InChIKey: CKASSJMSVQQMPS-HEWRILIMSA-N
• XLogP: 8.59
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.88
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one?

The IUPAC name of (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one (CID 134847008) is (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one.

What is the SMILES notation for (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one?

The canonical SMILES for (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one is CC[C@H]1CCC[C@@H](C)[C@H](/C=C/O[Si](C)(C)C(C)(C)C)N(C(=O)C[C@@H](C)COCc2ccccc2)CCC1.

What is the InChIKey of (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one?

The InChIKey is CKASSJMSVQQMPS-HEWRILIMSA-N. The full InChI is InChI=1S/C32H55NO3Si/c1-9-28-18-13-15-27(3)30(20-22-36-37(7,8)32(4,5)6)33(21-14-19-28)31(34)23-26(2)24-35-25-29-16-11-10-12-17-29/h10-12,16-17,20,22,26-28,30H,9,13-15,18-19,21,23-25H2,1-8H3/b22-20+/t26-,27-,28+,30+/m1/s1.

What are the key properties of (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one?

(3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one has a molecular weight of 529.88 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 134847008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).