chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury

C49H66ClHgNO9 — CID 14038727

About chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury

chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury (PubChem CID 14038727) has the molecular formula C49H66ClHgNO9 and a molecular weight of 1049.11 g/mol. Its IUPAC name is chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury.

Molecular Properties

• Compound Name: chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury
• PubChem CID: 14038727
• Molecular Formula: C49H66ClHgNO9
• Molecular Weight: 1049.11 g/mol
• Exact Mass: 1049.41
• IUPAC Name: chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury
• SMILES: C[C@@H]([C@H](OCOCc1ccccc1)[C@@H]([Hg]Cl)[C@H]1CC[C@H](C)[C@@H]([C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)O1)[C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1
• InChI: InChI=1S/C49H66NO9.ClH.Hg/c1-33-24-26-41(57-44(33)36(4)46(51)50-37(5)45(58-47(50)52)40-22-16-11-17-23-40)28-43(55-32-53-29-38-18-12-9-13-19-38)35(3)42(54-30-39-20-14-10-15-21-39)27-25-34(2)49(8)31-56-48(6,7)59-49;;/h9-23,28,33-37,41-45H,24-27,29-32H2,1-8H3;1H;/q;;+1/p-1/t33-,34-,35+,36+,37+,41+,42+,43+,44-,45+,49-;;/m0../s1
• InChIKey: UOCOKNPLAKHYSQ-ZDUJBKNCSA-M
• XLogP: 10.68
• TPSA: 101.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.11
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury?

The IUPAC name of chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury (CID 14038727) is chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury.

What is the SMILES notation for chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury?

The canonical SMILES for chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury is C[C@@H]([C@H](OCOCc1ccccc1)[C@@H]([Hg]Cl)[C@H]1CC[C@H](C)[C@@H]([C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)O1)[C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1.

What is the InChIKey of chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury?

The InChIKey is UOCOKNPLAKHYSQ-ZDUJBKNCSA-M. The full InChI is InChI=1S/C49H66NO9.ClH.Hg/c1-33-24-26-41(57-44(33)36(4)46(51)50-37(5)45(58-47(50)52)40-22-16-11-17-23-40)28-43(55-32-53-29-38-18-12-9-13-19-38)35(3)42(54-30-39-20-14-10-15-21-39)27-25-34(2)49(8)31-56-48(6,7)59-49;;/h9-23,28,33-37,41-45H,24-27,29-32H2,1-8H3;1H;/q;;+1/p-1/t33-,34-,35+,36+,37+,41+,42+,43+,44-,45+,49-;;/m0../s1.

What are the key properties of chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury?

chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury has a molecular weight of 1049.11 g/mol, XLogP of 10.68, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chloro-[(1S,2S,3R,4R,7S)-3-methyl-1-[(2R,5S,6S)-5-methyl-6-[(2R)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopropan-2-yl]oxan-2-yl]-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]mercury is sourced from PubChem (CID 14038727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).