(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C27H50O7Si2 — CID 11092790

About (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 11092790) has the molecular formula C27H50O7Si2 and a molecular weight of 542.86 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 11092790
• Molecular Formula: C27H50O7Si2
• Molecular Weight: 542.86 g/mol
• Exact Mass: 542.31
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(=O)[C@@H]1C[C@@H]2O[C@@H]2CCC[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/C27H50O7Si2/c1-17-13-12-14-20-22(31-20)15-21(19(3)28)32-24(29)16-23(33-35(6,7)8)27(4,5)26(30)18(2)25(17)34-36(9,10)11/h17-18,20-23,25H,12-16H2,1-11H3/t17-,18+,20+,21-,22-,23-,25-/m0/s1
• InChIKey: QPZLAXZVZKHEBT-GFNPVBPLSA-N
• XLogP: 5.53
• TPSA: 91.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 11092790) is (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=O)[C@@H]1C[C@@H]2O[C@@H]2CCC[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,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is QPZLAXZVZKHEBT-GFNPVBPLSA-N. The full InChI is InChI=1S/C27H50O7Si2/c1-17-13-12-14-20-22(31-20)15-21(19(3)28)32-24(29)16-23(33-35(6,7)8)27(4,5)26(30)18(2)25(17)34-36(9,10)11/h17-18,20-23,25H,12-16H2,1-11H3/t17-,18+,20+,21-,22-,23-,25-/m0/s1.

What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 542.86 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 11092790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).