2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate

C19H36O6Si — CID 25170825

IUPAC2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate
SMILESC=C(C)C[C@H](OC)[C@H](OCOCC[Si](C)(C)C)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C19H36O6Si/c1-14(2)12-15(22-6)16(17(20)25-18(21)19(3,4)5)24-13-23-10-11-26(7,8)9/h15-16H,1,10-13H2,2-9H3/t15-,16-/m0/s1
InChIKeyAMAUYZOGDYZGKO-HOTGVXAUSA-N
MW388.58 g/mol
LogP3.78
Rot. Bonds11

About 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate

2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate (PubChem CID 25170825) has the molecular formula C19H36O6Si and a molecular weight of 388.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate
PubChem CID25170825
Molecular FormulaC19H36O6Si
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate
SMILESC=C(C)C[C@H](OC)[C@H](OCOCC[Si](C)(C)C)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C19H36O6Si/c1-14(2)12-15(22-6)16(17(20)25-18(21)19(3,4)5)24-13-23-10-11-26(7,8)9/h15-16H,1,10-13H2,2-9H3/t15-,16-/m0/s1
InChIKeyAMAUYZOGDYZGKO-HOTGVXAUSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587269
methyl (2S,3S)-3-methoxy-5-methyl-2-triethylsilyloxyhex-5-enoate
CID 44206673
(2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoic acid
CID 89102179
(2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enal
CID 89102201
methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11256445
tert-butyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate
CID 56649701

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate?
The IUPAC name of 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate (CID 25170825) is 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate.
What is the SMILES notation for 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate?
The canonical SMILES for 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate is C=C(C)C[C@H](OC)[C@H](OCOCC[Si](C)(C)C)C(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate?
The InChIKey is AMAUYZOGDYZGKO-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H36O6Si/c1-14(2)12-15(22-6)16(17(20)25-18(21)19(3,4)5)24-13-23-10-11-26(7,8)9/h15-16H,1,10-13H2,2-9H3/t15-,16-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate?
2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate has a molecular weight of 388.58 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl (2S,3S)-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enoate is sourced from PubChem (CID 25170825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).