(3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one

C34H47NO3S2Si — CID 102600562

About (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one

(3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one (PubChem CID 102600562) has the molecular formula C34H47NO3S2Si and a molecular weight of 609.97 g/mol. Its IUPAC name is (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one.

Molecular Properties

• Compound Name: (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one
• PubChem CID: 102600562
• Molecular Formula: C34H47NO3S2Si
• Molecular Weight: 609.97 g/mol
• Exact Mass: 609.28
• IUPAC Name: (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one
• SMILES: CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)/C=C/C=C/CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H47NO3S2Si/c1-26(2)31-25-40-33(39)35(31)32(37)24-28(36)19-13-9-7-8-12-18-27(3)38-41(34(4,5)6,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h7,9-11,13-17,19-23,26-28,31,36H,8,12,18,24-25H2,1-6H3/b9-7+,19-13+/t27-,28-,31+/m0/s1
• InChIKey: ATVFORBNLORDKL-LPKWWHASSA-N
• XLogP: 6.87
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.97
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one?

The IUPAC name of (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one (CID 102600562) is (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one.

What is the SMILES notation for (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one?

The canonical SMILES for (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)/C=C/C=C/CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one?

The InChIKey is ATVFORBNLORDKL-LPKWWHASSA-N. The full InChI is InChI=1S/C34H47NO3S2Si/c1-26(2)31-25-40-33(39)35(31)32(37)24-28(36)19-13-9-7-8-12-18-27(3)38-41(34(4,5)6,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h7,9-11,13-17,19-23,26-28,31,36H,8,12,18,24-25H2,1-6H3/b9-7+,19-13+/t27-,28-,31+/m0/s1.

What are the key properties of (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one?

(3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one has a molecular weight of 609.97 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one is sourced from PubChem (CID 102600562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).