[(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate

C35H48F5NO7Si — CID 101081632

About [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate

[(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate (PubChem CID 101081632) has the molecular formula C35H48F5NO7Si and a molecular weight of 717.85 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
• PubChem CID: 101081632
• Molecular Formula: C35H48F5NO7Si
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.31
• IUPAC Name: [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
• SMILES: CC(C)[C@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C35H48F5NO7Si/c1-18(2)31(41-35(44)45-17-23-14-12-11-13-15-23)24(48-49(20(5)6,21(7)8)22(9)10)16-25(42)46-32(19(3)4)34(43)47-33-29(39)27(37)26(36)28(38)30(33)40/h11-15,18-22,24,31-32H,16-17H2,1-10H3,(H,41,44)/t24-,31-,32-/m0/s1
• InChIKey: DNOHQWKFGHYJGG-WGFGNGDISA-N
• XLogP: 8.76
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?

The IUPAC name of [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate (CID 101081632) is [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate.

What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?

The canonical SMILES for [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate is CC(C)[C@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?

The InChIKey is DNOHQWKFGHYJGG-WGFGNGDISA-N. The full InChI is InChI=1S/C35H48F5NO7Si/c1-18(2)31(41-35(44)45-17-23-14-12-11-13-15-23)24(48-49(20(5)6,21(7)8)22(9)10)16-25(42)46-32(19(3)4)34(43)47-33-29(39)27(37)26(36)28(38)30(33)40/h11-15,18-22,24,31-32H,16-17H2,1-10H3,(H,41,44)/t24-,31-,32-/m0/s1.

What are the key properties of [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?

[(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate has a molecular weight of 717.85 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate is sourced from PubChem (CID 101081632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).