[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate

C34H50O9SSi — CID 10556328

About [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate

[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate (PubChem CID 10556328) has the molecular formula C34H50O9SSi and a molecular weight of 662.92 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate
• PubChem CID: 10556328
• Molecular Formula: C34H50O9SSi
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.29
• IUPAC Name: [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate
• SMILES: CO[C@H]([C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]1COC2(CCCCC2)O1)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H50O9SSi/c1-25(23-40-45(33(3,4)5,27-17-11-8-12-18-27)28-19-13-9-14-20-28)30(38-6)32(41-26(2)35)31(43-44(7,36)37)29-24-39-34(42-29)21-15-10-16-22-34/h8-9,11-14,17-20,25,29-32H,10,15-16,21-24H2,1-7H3/t25-,29+,30-,31+,32+/m0/s1
• InChIKey: ROCXRXAOKYQGHP-FVJXNCRZSA-N
• XLogP: 4.57
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate?

The IUPAC name of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate (CID 10556328) is [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate.

What is the SMILES notation for [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate?

The canonical SMILES for [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate is CO[C@H]([C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]1COC2(CCCCC2)O1)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate?

The InChIKey is ROCXRXAOKYQGHP-FVJXNCRZSA-N. The full InChI is InChI=1S/C34H50O9SSi/c1-25(23-40-45(33(3,4)5,27-17-11-8-12-18-27)28-19-13-9-14-20-28)30(38-6)32(41-26(2)35)31(43-44(7,36)37)29-24-39-34(42-29)21-15-10-16-22-34/h8-9,11-14,17-20,25,29-32H,10,15-16,21-24H2,1-7H3/t25-,29+,30-,31+,32+/m0/s1.

What are the key properties of [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate?

[(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate has a molecular weight of 662.92 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-methoxy-4-methyl-1-methylsulfonyloxypentan-2-yl] acetate is sourced from PubChem (CID 10556328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).