tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

C34H45O4PS — CID 144775333

About tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 144775333) has the molecular formula C34H45O4PS and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
• PubChem CID: 144775333
• Molecular Formula: C34H45O4PS
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.28
• IUPAC Name: tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(C)C(C)(C)C
• InChI: InChI=1S/C34H45O4PS/c1-33(2,3)37-32(36)25-28(38-40(7,8)34(4,5)6)24-27(35)26-39(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,26,28H,24-25H2,1-8H3/t28-/m0/s1
• InChIKey: YGHRUBQCZNKCNS-NDEPHWFRSA-N
• XLogP: 6.64
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?

The IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate (CID 144775333) is tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate.

What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?

The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate is CC(C)(C)OC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?

The InChIKey is YGHRUBQCZNKCNS-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45O4PS/c1-33(2,3)37-32(36)25-28(38-40(7,8)34(4,5)6)24-27(35)26-39(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,26,28H,24-25H2,1-8H3/t28-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?

tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 580.77 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 144775333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).