6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid

C35H60O12Si — CID 59089637

IUPAC6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid
SMILESCCOCCOC(=O)C(C)(CC(CC(C[C@H](C)C(=O)OC)C(=O)O)C[Si](C)(C)C)CC(C)(CC1C(=O)OC(=O)[C@@H]1C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H60O12Si/c1-13-44-14-15-45-31(41)34(7,18-24(20-48(10,11)12)17-25(27(36)37)16-22(2)28(38)43-9)21-35(8,32(42)47-33(4,5)6)19-26-23(3)29(39)46-30(26)40/h22-26H,13-21H2,1-12H3,(H,36,37)/t22-,23+,24?,25?,26?,34?,35?/m0/s1
InChIKeyZVGCPOHUCIJVKI-AIBZFKLWSA-N
MW700.94 g/mol
LogP5.67
Rot. Bonds20

About 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid

6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid (PubChem CID 59089637) has the molecular formula C35H60O12Si and a molecular weight of 700.94 g/mol. Its IUPAC name is 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid.

Molecular Properties

Compound Name6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid
PubChem CID59089637
Molecular FormulaC35H60O12Si
Molecular Weight700.94 g/mol
Exact Mass700.39
IUPAC Name6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid
SMILESCCOCCOC(=O)C(C)(CC(CC(C[C@H](C)C(=O)OC)C(=O)O)C[Si](C)(C)C)CC(C)(CC1C(=O)OC(=O)[C@@H]1C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H60O12Si/c1-13-44-14-15-45-31(41)34(7,18-24(20-48(10,11)12)17-25(27(36)37)16-22(2)28(38)43-9)21-35(8,32(42)47-33(4,5)6)19-26-23(3)29(39)46-30(26)40/h22-26H,13-21H2,1-12H3,(H,36,37)/t22-,23+,24?,25?,26?,34?,35?/m0/s1
InChIKeyZVGCPOHUCIJVKI-AIBZFKLWSA-N
XLogP5.67
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid with MolForge

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Related Compounds

4-Methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684369
4-Methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684370
2-Methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
CID 20580298
CID 20589047
CID 20589047
[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822615
[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2-methylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822620
[2,2-Dimethyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822625
5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate
CID 20822633
2-[1-Methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid
CID 23405275
6-Tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid
CID 58391593
5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061036
5-O-tert-butyl 1-O-(2-ethoxyethyl) 2,4-dimethyl-4-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-2-[2-[(4R)-4-methyl-2,5-dioxooxolan-3-yl]-3-trimethylsilylpropyl]pentanedioate
CID 59089636

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid?
The IUPAC name of 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid (CID 59089637) is 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid.
What is the SMILES notation for 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid?
The canonical SMILES for 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid is CCOCCOC(=O)C(C)(CC(CC(C[C@H](C)C(=O)OC)C(=O)O)C[Si](C)(C)C)CC(C)(CC1C(=O)OC(=O)[C@@H]1C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid?
The InChIKey is ZVGCPOHUCIJVKI-AIBZFKLWSA-N. The full InChI is InChI=1S/C35H60O12Si/c1-13-44-14-15-45-31(41)34(7,18-24(20-48(10,11)12)17-25(27(36)37)16-22(2)28(38)43-9)21-35(8,32(42)47-33(4,5)6)19-26-23(3)29(39)46-30(26)40/h22-26H,13-21H2,1-12H3,(H,36,37)/t22-,23+,24?,25?,26?,34?,35?/m0/s1.
What are the key properties of 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid?
6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid has a molecular weight of 700.94 g/mol, XLogP of 5.67, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid is sourced from PubChem (CID 59089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).