(E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid

C18H36O6Si — CID 10619569

IUPAC(E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid
SMILESCOCCOCOC(C)(C)C/C=C/[C@@H](O)[C@@H](C(=O)O)[C@@H](C)[Si](C)(C)C
InChIInChI=1S/C18H36O6Si/c1-14(25(5,6)7)16(17(20)21)15(19)9-8-10-18(2,3)24-13-23-12-11-22-4/h8-9,14-16,19H,10-13H2,1-7H3,(H,20,21)/b9-8+/t14-,15-,16+/m1/s1
InChIKeyPPTRGUCHGHNXGX-RLAHGTIISA-N
MW376.57 g/mol
LogP3.14
Rot. Bonds13

About (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid

(E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid (PubChem CID 10619569) has the molecular formula C18H36O6Si and a molecular weight of 376.57 g/mol. Its IUPAC name is (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid
PubChem CID10619569
Molecular FormulaC18H36O6Si
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name(E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid
SMILESCOCCOCOC(C)(C)C/C=C/[C@@H](O)[C@@H](C(=O)O)[C@@H](C)[Si](C)(C)C
InChIInChI=1S/C18H36O6Si/c1-14(25(5,6)7)16(17(20)21)15(19)9-8-10-18(2,3)24-13-23-12-11-22-4/h8-9,14-16,19H,10-13H2,1-7H3,(H,20,21)/b9-8+/t14-,15-,16+/m1/s1
InChIKeyPPTRGUCHGHNXGX-RLAHGTIISA-N
XLogP3.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate
CID 10719391
methyl (2S,3R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-6-methylhept-4-enoate
CID 177396999
methyl (2R,3S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-6-methylhept-4-enoate
CID 177452359

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid?
The IUPAC name of (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid (CID 10619569) is (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid.
What is the SMILES notation for (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid?
The canonical SMILES for (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid is COCCOCOC(C)(C)C/C=C/[C@@H](O)[C@@H](C(=O)O)[C@@H](C)[Si](C)(C)C.
What is the InChIKey of (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid?
The InChIKey is PPTRGUCHGHNXGX-RLAHGTIISA-N. The full InChI is InChI=1S/C18H36O6Si/c1-14(25(5,6)7)16(17(20)21)15(19)9-8-10-18(2,3)24-13-23-12-11-22-4/h8-9,14-16,19H,10-13H2,1-7H3,(H,20,21)/b9-8+/t14-,15-,16+/m1/s1.
What are the key properties of (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid?
(E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid has a molecular weight of 376.57 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoic acid is sourced from PubChem (CID 10619569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).