(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate

C25H33O7Si- — CID 134940702

About (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate

(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate (PubChem CID 134940702) has the molecular formula C25H33O7Si- and a molecular weight of 473.62 g/mol. Its IUPAC name is (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate.

Molecular Properties

• Compound Name: (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate
• PubChem CID: 134940702
• Molecular Formula: C25H33O7Si-
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.20
• IUPAC Name: (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate
• SMILES: C/C=C1\[C@@H]2[C@@H](C)O[C@@H]3OC[C@@](OC(=O)c4ccccc4)(C(=O)[C@@]32O[Si](CC)(CC)CC)[C@H]1[O-]
• InChI: InChI=1S/C25H33O7Si/c1-6-18-19-16(5)30-23-25(19,32-33(7-2,8-3)9-4)22(28)24(15-29-23,20(18)26)31-21(27)17-13-11-10-12-14-17/h6,10-14,16,19-20,23H,7-9,15H2,1-5H3/q-1/b18-6+/t16-,19+,20+,23+,24+,25-/m1/s1
• InChIKey: WJSGZWSTFXWJLN-LNKCCNLOSA-N
• XLogP: 2.99
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
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 (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate?

The IUPAC name of (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate (CID 134940702) is (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate.

What is the SMILES notation for (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate?

The canonical SMILES for (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate is C/C=C1\[C@@H]2[C@@H](C)O[C@@H]3OC[C@@](OC(=O)c4ccccc4)(C(=O)[C@@]32O[Si](CC)(CC)CC)[C@H]1[O-].

What is the InChIKey of (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate?

The InChIKey is WJSGZWSTFXWJLN-LNKCCNLOSA-N. The full InChI is InChI=1S/C25H33O7Si/c1-6-18-19-16(5)30-23-25(19,32-33(7-2,8-3)9-4)22(28)24(15-29-23,20(18)26)31-21(27)17-13-11-10-12-14-17/h6,10-14,16,19-20,23H,7-9,15H2,1-5H3/q-1/b18-6+/t16-,19+,20+,23+,24+,25-/m1/s1.

What are the key properties of (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate?

(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate has a molecular weight of 473.62 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate is sourced from PubChem (CID 134940702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).