[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate

C29H38O5S2Si — CID 135013978

About [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate

[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate (PubChem CID 135013978) has the molecular formula C29H38O5S2Si and a molecular weight of 558.84 g/mol. Its IUPAC name is [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate.

Molecular Properties

• Compound Name: [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate
• PubChem CID: 135013978
• Molecular Formula: C29H38O5S2Si
• Molecular Weight: 558.84 g/mol
• Exact Mass: 558.19
• IUPAC Name: [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C12SCCCS2
• InChI: InChI=1S/C29H38O5S2Si/c1-21(30)32-25-17-18-26(29(27(25)33-22(2)31)35-19-12-20-36-29)34-37(28(3,4)5,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,25-27H,12,17-20H2,1-5H3/t25-,26-,27-/m1/s1
• InChIKey: NQIQZMOFQLTKIL-ZONZVBGPSA-N
• XLogP: 5.16
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate?

The IUPAC name of [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate (CID 135013978) is [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate.

What is the SMILES notation for [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate?

The canonical SMILES for [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C12SCCCS2.

What is the InChIKey of [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate?

The InChIKey is NQIQZMOFQLTKIL-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H38O5S2Si/c1-21(30)32-25-17-18-26(29(27(25)33-22(2)31)35-19-12-20-36-29)34-37(28(3,4)5,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,25-27H,12,17-20H2,1-5H3/t25-,26-,27-/m1/s1.

What are the key properties of [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate?

[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate has a molecular weight of 558.84 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate is sourced from PubChem (CID 135013978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).