(1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

C29H54O6Si2 — CID 52920747

About (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 52920747) has the molecular formula C29H54O6Si2 and a molecular weight of 554.92 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 52920747
• Molecular Formula: C29H54O6Si2
• Molecular Weight: 554.92 g/mol
• Exact Mass: 554.35
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(=O)[C@@H]1C[C@@H]2C[C@]2(C)CCC[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C)CC(=O)O1
• InChI: InChI=1S/C29H54O6Si2/c1-19-14-13-15-29(6)18-22(29)16-23(21(3)30)33-25(31)17-24(34-36(7,8)9)28(4,5)27(32)20(2)26(19)35-37(10,11)12/h19-20,22-24,26H,13-18H2,1-12H3/t19-,20+,22+,23-,24-,26-,29-/m0/s1
• InChIKey: DOPAQRADDVUYAZ-BGVFVPGASA-N
• XLogP: 6.79
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.92
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 52920747) is (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=O)[C@@H]1C[C@@H]2C[C@]2(C)CCC[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C)CC(=O)O1.

What is the InChIKey of (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is DOPAQRADDVUYAZ-BGVFVPGASA-N. The full InChI is InChI=1S/C29H54O6Si2/c1-19-14-13-15-29(6)18-22(29)16-23(21(3)30)33-25(31)17-24(34-36(7,8)9)28(4,5)27(32)20(2)26(19)35-37(10,11)12/h19-20,22-24,26H,13-18H2,1-12H3/t19-,20+,22+,23-,24-,26-,29-/m0/s1.

What are the key properties of (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 554.92 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 52920747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).